GENERAL INFO
Title:
000113764
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87437
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 12 Cl 1 N 3 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:
-1653.78666900
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1642
-2.6207
1.1748
4.2732
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.2181
-172.3596
-163.9135
-10.9769
7.7501
-7.3375
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1653.78666145
Eh
Zero-point correction
0.265026
Eh
Thermal correction to Energy
0.287386
Eh
Thermal correction to Enthalpy
0.288330
Eh
Thermal correction to Gibbs Free Energy
0.209860
Eh
Sum of electronic and zero-point Energies
-1653.521636
Eh
Sum of electronic and thermal Energies
-1653.499275
Eh
Sum of electronic and thermal Enthalpies
-1653.498331
Eh
Sum of electronic and thermal Free Energies
-1653.576801
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.5950
14.6825
22.6704
44.8863
57.3432
61.3374
100.9899
106.7866
117.0843
130.4007
148.3059
178.2972
190.7457
205.5706
216.2532
246.9705
271.5521
282.7506
309.4025
333.6263
346.4075
357.0125
363.3770
416.8174
426.0152
429.8110
445.4327
461.3506
474.2305
491.4137
523.8430
524.9776
544.7710
582.1515
590.2838
604.8000
643.9257
653.8758
657.0765
674.6452
687.6512
697.2305
702.5236
721.6552
741.5753
762.8028
802.9443
809.3572
833.1455
836.0641
874.7024
894.9640
907.9401
939.6913
944.2772
948.3213
969.5679
976.5794
988.4742
993.4431
1010.5982
1018.5011
1037.0448
1066.5173
1086.0812
1092.0355
1104.8699
1161.9240
1174.5589
1198.9600
1203.4475
1213.0607
1222.3325
1244.1103
1254.2276
1280.1931
1289.6400
1309.3147
1335.9940
1362.1780
1379.6380
1383.9024
1387.4612
1397.4010
1416.4376
1427.2710
1435.5102
1459.0904
1474.0407
1496.4224
1536.5062
1561.6606
1588.7883
1592.3486
1613.3772
1614.7598
3075.0420
3129.1602
3152.5283
3154.6457
3168.7610
3170.5411
3174.0977
3179.6839
3187.3927
3352.4488
3427.8572
3434.0407
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1267
-2.4038
-1.6449
4.2732
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.3917
-173.9007
-162.0816
14.4734
6.4505
2.2566
Report data
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