GENERAL INFO
Title:
000117402
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89565
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 15 Cl 5 N 2 O 5
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:
-3517.01045323
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1106
-0.1585
0.3720
4.1305
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-201.2424
-190.8512
-223.2473
11.7100
-1.6062
12.8751
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3517.01041961
Eh
Zero-point correction
0.310966
Eh
Thermal correction to Energy
0.341079
Eh
Thermal correction to Enthalpy
0.342024
Eh
Thermal correction to Gibbs Free Energy
0.241887
Eh
Sum of electronic and zero-point Energies
-3516.699454
Eh
Sum of electronic and thermal Energies
-3516.669340
Eh
Sum of electronic and thermal Enthalpies
-3516.668396
Eh
Sum of electronic and thermal Free Energies
-3516.768532
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.8356
-7.2738
5.8088
13.4717
18.2278
23.7182
25.7741
29.7846
40.1104
48.2278
66.4741
67.1679
76.1420
82.1296
89.7459
106.0196
112.8775
137.7998
144.2791
183.9487
195.0823
198.6648
201.0753
210.3451
213.5669
223.5836
239.7667
272.1344
298.8527
317.9991
320.2324
322.6655
325.7242
347.1374
358.7592
373.5163
402.1877
402.7913
430.6900
446.1663
491.8166
500.1435
531.3440
551.6605
562.8464
579.3017
584.6798
593.2045
595.9474
612.4794
616.9328
644.6720
660.9042
664.4444
685.0117
698.0554
701.7454
708.7870
727.6232
757.0648
775.7718
786.6216
802.3171
824.6339
834.2040
853.2757
857.6621
876.0320
929.6545
930.6881
940.3766
952.4362
977.0778
985.7615
991.1471
998.5038
1026.3790
1032.8975
1060.6840
1070.4691
1072.7423
1088.8422
1115.0966
1141.7333
1173.5949
1173.7671
1187.8422
1193.0485
1210.4541
1228.8899
1229.4970
1246.5239
1283.7465
1289.4793
1324.8996
1326.8163
1329.9058
1331.6828
1338.2732
1356.3614
1356.8436
1376.1022
1386.2756
1439.7181
1440.6266
1464.5802
1475.8288
1485.9516
1490.3822
1537.3557
1544.1871
1596.5940
1597.9461
1617.4933
1643.9271
1645.1784
1696.2448
2987.8106
3012.5301
3014.2780
3035.3827
3043.2426
3078.2070
3083.2405
3122.5269
3124.9803
3137.0674
3149.8777
3165.9702
3516.4066
3567.9802
3672.4870
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0974
-0.5183
0.0902
4.1310
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-193.3399
-194.3896
-221.5561
-13.6344
-1.8688
-13.0734
Report data
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