GENERAL INFO
Title:
000059135
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37890
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 16 I 1 N 1
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:
-608.437599234
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0526
1.2998
-2.5820
3.0764
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.4556
-101.4872
-115.1424
7.1135
-15.1717
3.6335
JOB
|
Energies
Energy
Value
Units
SCF Done:
-608.437558567
Eh
Zero-point correction
0.262537
Eh
Thermal correction to Energy
0.277883
Eh
Thermal correction to Enthalpy
0.278827
Eh
Thermal correction to Gibbs Free Energy
0.216551
Eh
Sum of electronic and zero-point Energies
-608.175021
Eh
Sum of electronic and thermal Energies
-608.159675
Eh
Sum of electronic and thermal Enthalpies
-608.158731
Eh
Sum of electronic and thermal Free Energies
-608.221008
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8304
23.9371
59.3885
79.7896
92.4793
123.8188
157.6141
177.4135
188.7087
210.6912
260.8042
290.6759
328.9949
337.4720
406.7711
422.9422
443.4237
473.2409
497.6574
518.1005
538.4517
567.8994
609.8724
650.6548
709.0847
740.3582
744.6197
783.6552
790.5545
808.5994
822.1297
868.5046
885.3731
920.6008
939.0740
961.3846
970.3820
986.1221
993.5397
1018.0784
1025.4515
1052.0837
1054.3298
1078.2512
1089.4883
1110.8293
1149.9084
1172.7281
1176.5526
1181.3561
1183.9987
1232.3868
1240.3924
1244.0088
1263.8279
1277.4111
1307.7867
1354.1343
1364.9922
1381.3819
1407.9664
1419.9226
1434.3014
1441.5053
1443.6516
1455.5450
1468.2741
1471.6679
1477.0696
1488.8306
1516.4879
1589.8154
1599.2790
1633.7568
2868.6488
2877.8461
2935.3655
2987.0205
3020.9265
3059.5645
3066.3254
3080.1467
3118.2703
3121.1458
3127.5042
3133.4435
3153.8004
3156.6411
3156.8105
3168.0934
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1082
2.2302
-0.2190
3.0768
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.1074
-101.1492
-101.4431
-8.8382
0.9961
-1.0459
Report data
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