GENERAL INFO
Title:
000063665
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40541
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 20 Cl 2 N 6 O 1
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:
-2248.42636469
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0287
-0.6119
-0.4029
5.0818
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.5841
-195.0152
-207.9708
-15.3054
2.6065
0.8898
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2248.42640425
Eh
Zero-point correction
0.391832
Eh
Thermal correction to Energy
0.421993
Eh
Thermal correction to Enthalpy
0.422937
Eh
Thermal correction to Gibbs Free Energy
0.327352
Eh
Sum of electronic and zero-point Energies
-2248.034572
Eh
Sum of electronic and thermal Energies
-2248.004412
Eh
Sum of electronic and thermal Enthalpies
-2248.003467
Eh
Sum of electronic and thermal Free Energies
-2248.099053
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.5873
24.8940
28.2684
30.9467
33.7040
40.7098
67.4080
75.7819
82.7137
87.8858
95.8835
111.8321
114.6184
122.4501
149.7630
158.9613
167.4614
174.6926
181.9216
194.8766
208.7434
230.0999
249.3512
260.9348
268.1163
294.3197
300.5820
309.4161
311.3325
316.2836
333.0785
355.9666
398.6592
408.7000
419.9889
421.7752
438.5061
441.5829
455.9086
473.9823
484.8360
506.9128
507.5387
528.6993
537.7102
541.4131
558.0777
591.7591
598.0725
616.8897
626.1047
629.9337
647.3673
649.9002
677.1379
694.2550
698.9949
720.7126
740.9521
750.8920
781.8056
783.9686
809.7852
810.6733
828.5859
841.7587
847.1298
890.7871
893.8099
909.6115
911.8189
940.9939
946.7058
964.9495
973.2935
977.4681
979.9188
989.3869
1000.0788
1018.4448
1022.9810
1044.1503
1045.9687
1050.8701
1056.6704
1068.4382
1097.7893
1105.0459
1111.9657
1115.1219
1129.6273
1141.0268
1163.0382
1165.6188
1168.1109
1198.1810
1213.1792
1235.4735
1238.0477
1256.3891
1273.8410
1279.2057
1296.0332
1317.1221
1346.6454
1359.4171
1368.6700
1379.0656
1384.2393
1391.7696
1394.3203
1407.5002
1431.7010
1439.0190
1443.9607
1452.2878
1452.7494
1455.3471
1457.4627
1461.1551
1465.5481
1477.5746
1492.2336
1505.3906
1537.0047
1551.5130
1554.0777
1562.6022
1565.2838
1582.1339
1612.0416
1624.2628
1629.7910
2948.9597
2955.5270
2997.5266
3018.6111
3021.6461
3075.9280
3102.1123
3111.5057
3133.3614
3135.3014
3148.7887
3150.8607
3152.4787
3164.0611
3165.2036
3170.9935
3171.1380
3173.0989
3175.7221
3184.1077
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9867
0.9600
-0.1968
5.0821
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.4390
-197.7051
-207.9411
12.6935
-1.3390
-1.8287
Report data
This HTML file