Sample title

Title:	Sample title
Program:	Molcas 8.0 - service pack 1
Author:	Test author
Formula:	C 3 H 4 O 1
Calculation type:	Geometry optimization
Method:	DFT ( M062X )

Atomic coordinates [Å] (optimized)

8

O	-1.781965	-0.118982	0.000000
C	1.759923	0.143424	0.000000
C	0.570367	-0.455854	0.000000
C	-0.669270	0.349971	0.000000
H	-0.507775	1.449153	0.000000
H	0.453062	-1.536034	0.000000
H	2.691456	-0.412585	0.000000
H	1.835967	1.229027	0.000000

Atom		x	y	z	basis set
Atom		x	y	z	TYPE	(primitive) / [contracted]

MOLECULAR INFO

Symmetry

Reflection in the xy-plane

Character Table for Cs


Charge	0.000
Multiplicity	1

Integrals


Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Two-Electron Repulsion integrals

Bond distances

Atom1	Atom2	Distance
O1	C4	1.207480
C2	C3	1.331982
C2	H8	1.088263
C2	H7	1.084850
C3	C4	1.478531
C3	H6	1.086530
C4	H5	1.110983

JOB |

SCF

Orbital specifications

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final KS-DFT energy


Total KS-DFT energy (M062X)	-191.8191325355
Total spin, S	0.000
Total spin, S(S+1)	0.000

Report data

Creative Commons License

This HTML file

Creative Commons License