GENERAL INFO
Title:
Sample title
Program:
ADF 2009
Author:
Test author
Formula:
C 27 H 48 B 2 N 2 O 4
Calculation type:
Single point NMR (Phase gas)
Method(s):
DFT
ATOM INFO
Atomic coordinates
MOLECULAR INFO
Charge
Multiplicity
1
JOB
|
SCF Converged
NMR Shielding Tensors
Atom
Paramagnetic (ppm)
Diamagnetic (ppm)
Spin-orbit ()
Total (ppm)
B(78)
-125.475
189.525
64.050
B(79)
-86.437
182.747
96.309
Timing
Factor
Cpu
2528.95
System
12.25
Ellapsed
2546.34
Input file