GENERAL INFO
Title:
e_B3LYP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194643
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C16H13IFe
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - 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:
-2179.37060999
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1843
0.3951
-2.3002
2.3411
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-143.3553
-125.5158
-144.9031
0.6250
3.8755
3.9161
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2179.37060999
Eh
Zero-point correction
0.239901
Eh
Thermal correction to Energy
0.254862
Eh
Thermal correction to Enthalpy
0.255806
Eh
Thermal correction to Gibbs Free Energy
0.194698
Eh
Sum of electronic and zero-point Energies
-2179.130709
Eh
Sum of electronic and thermal Energies
-2179.115748
Eh
Sum of electronic and thermal Enthalpies
-2179.114804
Eh
Sum of electronic and thermal Free Energies
-2179.175912
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.8819
32.5989
38.4836
79.4497
113.9127
161.1134
164.3657
199.3825
232.6161
273.1468
317.1670
352.6403
387.0048
413.3845
422.6563
430.2859
469.7646
491.6038
507.2727
529.7054
606.8021
613.1288
613.7084
643.5004
667.9802
713.7575
736.1553
823.7302
831.8330
838.3271
845.4973
848.8100
850.2884
853.8133
856.3509
860.6819
866.1297
886.0345
904.5850
913.4281
919.1252
922.3330
976.3780
987.1267
1020.7400
1022.2211
1024.4838
1033.0837
1053.3659
1069.1651
1073.8820
1077.1261
1082.0488
1114.5177
1135.3936
1144.9148
1227.9411
1239.0618
1289.9645
1302.1435
1309.5717
1334.2956
1362.2908
1382.3693
1386.9172
1413.0762
1425.8627
1445.0839
1455.1857
1455.4103
1491.1951
1540.3885
1595.1123
1631.3973
3181.1910
3182.7987
3200.3739
3202.0106
3230.2353
3231.0496
3232.2265
3238.0575
3244.4034
3244.8769
3245.7856
3254.1710
3256.1503
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1843
0.3951
-2.3002
2.3411
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-143.3554
-125.5159
-144.9031
0.6250
3.8755
3.9161
Report data
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