GENERAL INFO

Title: -
Program: Gaussian 03 IA32L-G03RevC.02
Formula: C2H4O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -153.830886733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3466 0.9325 0.0004 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5897 -17.6966 -17.5075 1.1151 0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -153.830886733 Eh
Zero-point correction 0.055311 Eh
Thermal correction to Energy 0.058576 Eh
Thermal correction to Enthalpy 0.059520 Eh
Thermal correction to Gibbs Free Energy 0.030949 Eh
Sum of electronic and zero-point Energies -153.775576 Eh
Sum of electronic and thermal Energies -153.772311 Eh
Sum of electronic and thermal Enthalpies -153.771367 Eh
Sum of electronic and thermal Free Energies -153.799937 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3466 0.9325 0.0004 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5897 -17.6966 -17.5075 1.1151 0.0009 0.0000

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