GENERAL INFO
Title:
n_M06-L
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194624
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C10H9FFe
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1750.17392940
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1805
0.2572
-1.2635
1.3020
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.9845
-70.2684
-75.6308
-0.4550
2.2562
1.1435
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1750.17392940
Eh
Zero-point correction
0.161077
Eh
Thermal correction to Energy
0.170380
Eh
Thermal correction to Enthalpy
0.171324
Eh
Thermal correction to Gibbs Free Energy
0.126033
Eh
Sum of electronic and zero-point Energies
-1750.012852
Eh
Sum of electronic and thermal Energies
-1750.003550
Eh
Sum of electronic and thermal Enthalpies
-1750.002605
Eh
Sum of electronic and thermal Free Energies
-1750.047896
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.6935
120.5868
166.3391
259.6718
344.7085
362.8950
433.5490
434.7668
508.4552
527.7681
553.1389
599.6566
607.6518
608.9239
612.1596
649.6929
790.0132
805.4695
812.2353
827.3503
835.3144
837.2461
839.5986
845.9040
850.9247
873.4220
889.1336
891.9690
945.2124
1023.1374
1024.4940
1037.0001
1041.3584
1068.9914
1072.8650
1079.3407
1138.6736
1232.9265
1272.6074
1274.2939
1384.2149
1390.5834
1410.6764
1417.7441
1443.4539
1448.9650
1449.3389
1512.2720
3219.8512
3223.1431
3223.7668
3231.9889
3236.4596
3239.7424
3241.1397
3246.0096
3249.1498
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1805
0.2572
-1.2635
1.3020
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.9845
-70.2684
-75.6308
-0.4550
2.2562
1.1435
Report data
This HTML file