GENERAL INFO
Title:
000108740
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85788
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 20 Cl 2 N 4 O 6
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:
-2362.50886020
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.2059
-0.4356
-0.3868
14.2178
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-253.7651
-185.4405
-196.1151
-15.8893
13.4705
1.7533
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2362.50890773
Eh
Zero-point correction
0.378956
Eh
Thermal correction to Energy
0.411303
Eh
Thermal correction to Enthalpy
0.412247
Eh
Thermal correction to Gibbs Free Energy
0.307810
Eh
Sum of electronic and zero-point Energies
-2362.129951
Eh
Sum of electronic and thermal Energies
-2362.097605
Eh
Sum of electronic and thermal Enthalpies
-2362.096661
Eh
Sum of electronic and thermal Free Energies
-2362.201097
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.5297
15.4382
19.4407
26.0605
28.7848
38.3512
39.7158
46.4034
52.5067
58.7720
61.7887
69.4281
73.0120
78.8724
87.9296
95.6101
119.0798
126.3298
132.4062
142.7096
159.1265
183.3231
195.5993
208.1479
220.0058
228.6574
278.8430
287.7190
290.8883
305.9396
316.6642
337.1148
340.3424
350.6918
372.6943
387.9634
400.5541
421.5501
431.2312
439.8056
457.6119
483.4386
505.8130
506.6727
529.6765
536.5337
551.5888
561.2611
577.1608
582.8194
596.3330
613.9465
628.3055
639.0610
679.1160
695.2571
712.7212
735.0466
744.8013
752.2616
754.8778
766.4707
790.3754
811.8532
814.0853
849.4623
859.7592
864.1846
873.9587
906.8440
917.5824
922.4760
954.4480
965.5795
968.4707
987.3776
996.3777
1001.8291
1003.5301
1023.9645
1038.4400
1040.1505
1043.5749
1045.3104
1071.5875
1113.8771
1126.5220
1133.4089
1147.0518
1172.2111
1183.6447
1194.0738
1198.1276
1200.1097
1208.9384
1232.5465
1250.1789
1274.9369
1278.4082
1295.1197
1318.1869
1325.1238
1338.9665
1352.8465
1362.6145
1365.6288
1371.2306
1378.5542
1381.3897
1387.1948
1388.3285
1395.3719
1405.8355
1413.5303
1442.0817
1453.1665
1453.7728
1454.4014
1454.6666
1457.4896
1466.2137
1482.7057
1503.8714
1513.1476
1547.1646
1549.4687
1578.6706
1622.1412
1645.0483
1650.5188
3007.3532
3007.5316
3008.8110
3028.5969
3030.7200
3040.2481
3073.7586
3091.2606
3100.2370
3100.9194
3119.5246
3120.4471
3141.2731
3141.3928
3142.7266
3151.8740
3166.5259
3174.5567
3189.0876
3194.2357
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.2098
0.5096
0.0063
14.2189
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-249.8962
-186.2490
-194.9626
-8.2839
-18.3234
3.2355
Report data
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