GENERAL INFO
Title:
000112572
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88005
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 24 Cl 1 N 5 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:
-1922.42681705
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.1648
-2.0188
-2.0041
16.4132
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-201.5247
-194.1173
-208.2771
19.2278
-6.6752
-2.2543
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1922.42673841
Eh
Zero-point correction
0.428152
Eh
Thermal correction to Energy
0.459908
Eh
Thermal correction to Enthalpy
0.460852
Eh
Thermal correction to Gibbs Free Energy
0.362276
Eh
Sum of electronic and zero-point Energies
-1921.998587
Eh
Sum of electronic and thermal Energies
-1921.966830
Eh
Sum of electronic and thermal Enthalpies
-1921.965886
Eh
Sum of electronic and thermal Free Energies
-1922.064462
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.8605
13.1037
21.8594
27.7166
44.6986
52.5755
55.1662
60.4043
65.1352
96.0910
109.5448
113.2560
119.5790
125.6378
135.8111
147.0885
156.2370
179.2217
192.8495
196.2059
205.1442
217.2348
220.8556
240.4873
251.8020
259.7055
277.2415
279.1644
294.4362
302.0805
305.7674
313.0531
327.1763
331.8579
347.2661
357.0177
367.0273
375.2057
401.8315
409.0856
426.6718
458.0863
466.9063
475.6939
478.7837
494.7330
517.8862
524.3896
533.9904
541.0294
577.9451
594.4800
642.8641
650.0364
662.2134
667.8681
691.1980
695.7857
701.9162
705.6112
745.7743
753.2244
762.5707
780.6958
806.5599
821.3951
836.1106
858.8890
882.4615
893.1944
901.2130
920.1636
925.7247
929.7523
940.9595
959.9139
965.7909
977.3720
995.2394
1003.9234
1016.0314
1021.0227
1046.0085
1048.4836
1053.8766
1070.5951
1087.7288
1112.3862
1123.6857
1130.2225
1151.4018
1164.0062
1166.9924
1183.6202
1193.5872
1198.1919
1211.8576
1215.5360
1234.6836
1255.8153
1264.3706
1286.5180
1290.3354
1301.3365
1306.2502
1319.8176
1334.4762
1339.5187
1346.4631
1347.1290
1355.8347
1366.4858
1376.4248
1382.2630
1389.8795
1395.8634
1399.2833
1400.6355
1401.9067
1431.2589
1440.7870
1449.6354
1454.1045
1456.0308
1465.5542
1467.5300
1472.8851
1474.1120
1479.6868
1482.9630
1489.0794
1491.9521
1507.9125
1521.3423
1542.1720
1550.2126
1588.8479
1622.5878
2948.7613
2984.5035
2985.3311
2986.5824
2990.2320
2993.4025
2994.1367
3009.6421
3051.3376
3060.5567
3075.9512
3078.0872
3078.3578
3085.8607
3088.0450
3091.1995
3095.6075
3095.8692
3099.8002
3163.9955
3172.4971
3185.5541
3193.7779
3571.0606
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.0867
-0.2861
3.2497
16.4142
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-203.4459
-201.2769
-200.4966
-17.1784
-10.6854
8.2858
Report data
This HTML file