GENERAL INFO
Title:
000059743
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37652
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 25 H 23 Cl 1 N 4 O 4
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:
-1944.44300488
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3100
-1.3911
8.3682
10.0079
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.4869
-199.9545
-203.2098
0.4004
24.0679
-11.9525
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1944.44290768
Eh
Zero-point correction
0.438926
Eh
Thermal correction to Energy
0.466620
Eh
Thermal correction to Enthalpy
0.467564
Eh
Thermal correction to Gibbs Free Energy
0.378583
Eh
Sum of electronic and zero-point Energies
-1944.003982
Eh
Sum of electronic and thermal Energies
-1943.976288
Eh
Sum of electronic and thermal Enthalpies
-1943.975344
Eh
Sum of electronic and thermal Free Energies
-1944.064325
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.9983
14.6891
23.1865
26.4373
34.6594
40.9566
50.1624
63.6416
77.0663
98.5566
103.8648
112.3086
129.3278
142.9651
157.7421
184.8277
195.3901
209.1487
223.8613
237.8040
253.9340
273.6813
279.5017
297.6357
315.3176
323.0571
335.9806
342.5401
359.2227
408.5327
415.3446
424.4538
427.7897
445.3632
453.8388
463.7763
481.7406
486.4724
507.6811
519.7642
533.5025
552.7108
567.3229
578.6513
599.3521
609.2984
613.3259
627.7101
631.5833
650.4636
671.5419
679.4557
691.5045
697.8251
707.0334
745.1503
746.5943
775.9646
790.0025
792.3027
796.5253
803.4207
825.6479
829.0064
841.3235
847.5354
861.9310
892.2937
893.9640
901.2968
910.1118
930.5498
943.7604
956.2845
958.8540
965.4970
971.3281
973.2774
981.6817
990.8257
996.7104
1000.6167
1004.4162
1016.6964
1046.7487
1061.4067
1066.7080
1078.6655
1083.1853
1100.5735
1116.5928
1121.8318
1133.0056
1138.8729
1148.4749
1160.0055
1165.0267
1172.9816
1176.5672
1195.3758
1196.8241
1216.2325
1227.1019
1227.8530
1236.1077
1251.5957
1258.7974
1263.3013
1271.7075
1278.8449
1292.9114
1316.8135
1320.9819
1325.7622
1327.8175
1333.4044
1342.6574
1344.1778
1346.4381
1365.0584
1368.9696
1397.2381
1409.3995
1421.7351
1422.9445
1437.3363
1452.1199
1456.0795
1464.3605
1466.2090
1468.8403
1473.1008
1473.3278
1478.5003
1481.4887
1522.1302
1573.2467
1591.6814
1601.9037
1608.3772
1622.2461
1661.1922
2945.3403
2973.5168
2985.3525
2985.9697
2991.4091
3015.4905
3020.1822
3023.5460
3079.1313
3082.2338
3089.8515
3092.1654
3100.9207
3102.0417
3115.7930
3120.3772
3130.9009
3135.9157
3139.7956
3154.0796
3161.7084
3169.6172
3190.7769
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3573
-4.7432
-6.1030
10.0080
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.9723
-181.3548
-213.2776
17.6897
20.0854
8.1477
Report data
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