GENERAL INFO
Title:
000055270
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37265
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 27 H 24 Cl 1 N 3 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:
-1966.50806219
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1818
7.5777
1.5072
8.3557
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-180.9160
-207.2590
-216.8139
-4.5797
8.0863
-2.2516
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1966.50802795
Eh
Zero-point correction
0.452145
Eh
Thermal correction to Energy
0.484889
Eh
Thermal correction to Enthalpy
0.485834
Eh
Thermal correction to Gibbs Free Energy
0.381472
Eh
Sum of electronic and zero-point Energies
-1966.055883
Eh
Sum of electronic and thermal Energies
-1966.023138
Eh
Sum of electronic and thermal Enthalpies
-1966.022194
Eh
Sum of electronic and thermal Free Energies
-1966.126556
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.8533
11.7931
17.2005
22.6887
33.2297
39.7384
45.1487
49.5448
61.0760
71.4197
79.4296
84.4609
95.5870
99.5858
103.2741
123.0876
130.9725
147.3378
155.4206
168.0053
172.4425
197.0593
207.4436
211.9751
227.1716
228.3295
241.9869
269.6642
293.6048
304.6593
316.9872
341.2046
347.8445
349.9450
369.1708
377.8225
402.7362
403.9181
413.5631
423.6177
428.5284
457.2964
465.3249
509.3139
513.0876
526.1633
535.7052
560.3108
568.0153
573.0465
610.7189
629.8473
633.3483
652.5611
656.9515
679.5565
689.0396
695.3252
713.1186
724.3225
738.6406
760.7944
770.3361
782.3217
788.0392
794.9406
803.2702
813.4166
829.3368
839.1132
850.8599
867.2453
875.8264
883.3329
888.1379
898.1259
911.2980
918.4901
932.3103
938.0119
957.4806
975.3259
1001.1427
1004.7212
1007.1347
1012.4069
1013.5901
1013.7264
1040.0105
1051.9202
1059.9120
1083.4006
1085.5197
1089.2946
1118.3940
1123.8514
1123.9413
1125.4201
1126.7626
1147.3082
1157.2051
1184.1025
1204.5371
1211.9480
1230.2409
1240.0521
1246.9684
1255.2157
1264.6096
1269.1127
1276.1667
1288.6576
1294.2600
1305.4184
1312.0699
1337.8378
1345.4400
1359.6162
1369.9219
1373.4389
1389.9956
1393.4970
1418.9786
1423.3620
1427.3973
1429.4494
1468.1582
1468.4261
1472.0889
1476.5937
1480.1951
1480.4582
1482.7056
1483.8514
1490.1224
1494.8507
1508.0354
1539.2318
1556.7351
1580.5870
1597.8739
1601.7442
1612.9221
1617.7742
1622.3570
1625.2023
1631.4128
2969.7454
2975.6916
2982.6033
2988.7577
2999.8319
3012.9240
3042.0952
3065.8557
3068.6020
3076.4482
3077.2843
3111.7783
3112.6111
3115.1059
3141.4745
3157.1409
3157.4486
3157.9108
3176.7999
3176.9032
3178.7283
3179.8646
3201.1004
3527.6170
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1095
7.7036
0.8943
8.3555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.9133
-207.5321
-215.4526
-3.5172
10.6417
-3.5296
Report data
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