GENERAL INFO
Title:
000065959
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39759
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 14 I 1 N 3 O 3
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:
-980.123855345
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3574
2.2663
2.6386
3.4966
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.7396
-133.3315
-147.8414
-17.2104
-7.0726
-1.1278
JOB
|
Energies
Energy
Value
Units
SCF Done:
-980.123839748
Eh
Zero-point correction
0.267599
Eh
Thermal correction to Energy
0.288278
Eh
Thermal correction to Enthalpy
0.289223
Eh
Thermal correction to Gibbs Free Energy
0.214750
Eh
Sum of electronic and zero-point Energies
-979.856241
Eh
Sum of electronic and thermal Energies
-979.835561
Eh
Sum of electronic and thermal Enthalpies
-979.834617
Eh
Sum of electronic and thermal Free Energies
-979.909090
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0810
32.5558
42.6856
61.3000
64.4545
77.2597
91.7271
109.1117
116.3066
133.5789
151.4910
168.5375
189.6810
201.0952
230.3090
241.2329
267.4126
281.4372
303.3382
320.8572
348.7333
359.6164
384.3979
397.8238
423.3091
453.7262
477.7121
523.2503
552.5528
581.8583
634.1711
652.3580
659.3215
681.3325
695.1611
729.5372
747.0535
764.3015
769.3155
789.1559
795.3899
797.6713
804.0783
832.2414
895.6257
907.7420
914.6881
973.4690
980.4171
1014.5192
1034.0144
1051.0450
1079.0826
1108.2116
1113.8033
1121.7057
1133.8796
1137.5027
1152.6009
1182.3710
1203.1185
1216.7183
1241.2789
1247.3906
1254.9427
1274.0299
1317.0737
1328.1695
1347.3139
1367.4531
1375.9461
1391.2434
1401.2826
1414.0839
1421.8383
1437.0222
1446.8203
1461.4513
1465.5442
1471.8294
1479.7872
1483.5034
1485.9418
1548.5675
1561.3735
1580.3580
1591.6724
1597.5951
2984.9510
2997.4730
2998.8697
3007.8079
3066.8850
3068.8111
3094.2415
3110.1350
3110.2509
3123.6359
3147.7076
3164.8635
3181.7130
3241.5925
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5421
2.1200
-2.7270
3.4964
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.4518
-127.7152
-148.6396
14.1872
-4.2762
-0.3849
Report data
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