GENERAL INFO
Title:
000124281
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90503
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 11 F 4 I 1 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1061.98462182
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1732
-1.2691
0.0145
2.5167
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.3856
-133.3894
-136.3344
13.4970
-0.0973
-0.1603
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1061.98454074
Eh
Zero-point correction
0.210957
Eh
Thermal correction to Energy
0.231710
Eh
Thermal correction to Enthalpy
0.232655
Eh
Thermal correction to Gibbs Free Energy
0.157443
Eh
Sum of electronic and zero-point Energies
-1061.773584
Eh
Sum of electronic and thermal Energies
-1061.752830
Eh
Sum of electronic and thermal Enthalpies
-1061.751886
Eh
Sum of electronic and thermal Free Energies
-1061.827098
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.5491
16.3889
33.5867
51.5840
65.9861
88.9709
123.2972
124.5145
134.8600
150.4998
158.6084
181.1135
210.3336
222.5091
240.0389
259.7578
270.0708
274.2464
293.9376
301.8006
314.9256
325.9557
367.2387
382.0580
401.2394
415.8558
437.5578
449.7627
463.9651
530.2254
536.5203
612.7454
637.6682
641.6243
672.3541
681.5187
690.3855
748.5080
767.0752
778.9737
795.1517
834.0507
890.3204
896.1375
911.9113
940.5247
951.2144
974.1175
1010.9685
1013.0451
1060.7102
1063.1528
1136.6354
1170.9585
1172.1608
1189.2159
1205.3003
1213.6661
1275.2356
1293.5373
1314.5803
1352.0959
1371.1052
1381.6744
1405.0834
1433.6515
1446.4630
1464.7820
1469.0263
1478.9523
1480.9801
1490.2695
1612.0832
1617.3735
1619.4497
1692.6108
2975.7498
2987.1576
3022.6479
3070.6732
3082.1083
3086.7860
3088.7842
3095.5235
3102.1628
3193.8968
3199.7313
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6707
1.8322
-0.4223
2.5153
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.6388
-121.9643
-136.2434
-14.7678
3.5212
-2.2184
Report data
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