GENERAL INFO
Title:
000053808
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35119
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 13 Cl 1 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:
-1264.01975469
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0078
1.3868
-0.8940
2.5988
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.4589
-98.8629
-122.4854
-2.7366
-0.5951
3.1327
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1264.01974270
Eh
Zero-point correction
0.241123
Eh
Thermal correction to Energy
0.258721
Eh
Thermal correction to Enthalpy
0.259666
Eh
Thermal correction to Gibbs Free Energy
0.193165
Eh
Sum of electronic and zero-point Energies
-1263.778620
Eh
Sum of electronic and thermal Energies
-1263.761021
Eh
Sum of electronic and thermal Enthalpies
-1263.760077
Eh
Sum of electronic and thermal Free Energies
-1263.826577
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.7729
30.7383
41.0036
50.0211
64.3780
87.5187
107.6261
144.9899
177.3180
194.2560
222.7869
230.7506
257.6609
291.0271
302.4282
344.8043
370.8171
411.0555
411.6922
451.1346
462.7613
478.0155
503.1131
516.2800
544.0514
583.2562
622.5376
629.3139
639.3101
655.0814
713.7539
720.8300
734.2211
790.3279
819.7546
828.1381
832.1737
864.3057
868.4568
873.5972
926.1387
950.4600
952.8497
963.5135
989.4443
1000.8898
1039.9097
1046.4971
1075.9862
1112.3871
1113.6321
1129.3351
1154.8569
1186.2421
1187.3241
1193.3753
1226.5829
1252.4602
1291.6029
1297.5209
1302.1396
1337.8841
1345.2440
1380.7700
1404.2558
1410.0176
1432.4929
1443.8291
1467.6879
1469.5620
1476.7643
1519.1108
1571.4164
1590.6671
1600.4456
1620.3705
1679.2466
2963.4297
3006.8817
3053.8170
3064.8806
3125.8916
3127.2300
3140.6257
3144.7308
3154.2674
3160.4451
3169.0779
3173.3739
3515.0695
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9872
1.3475
-0.9947
2.5989
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.6862
-98.5934
-122.9830
-2.2678
-0.2020
1.1487
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