GENERAL INFO
Title:
000124415
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90838
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 18 N 2 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:
-1219.86749549
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.4320
3.1736
-0.4501
10.9133
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.9401
-160.4051
-162.7880
-25.9451
3.0121
-0.0588
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1219.86745868
Eh
Zero-point correction
0.342069
Eh
Thermal correction to Energy
0.366811
Eh
Thermal correction to Enthalpy
0.367756
Eh
Thermal correction to Gibbs Free Energy
0.284534
Eh
Sum of electronic and zero-point Energies
-1219.525390
Eh
Sum of electronic and thermal Energies
-1219.500647
Eh
Sum of electronic and thermal Enthalpies
-1219.499703
Eh
Sum of electronic and thermal Free Energies
-1219.582925
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0979
24.6381
25.3005
38.3886
52.4134
64.9847
72.5287
87.1547
96.3567
121.4561
124.1916
131.6880
150.3088
162.9127
177.1710
181.5356
213.6316
238.2032
239.9797
254.6025
283.4180
300.9817
319.9933
336.9886
361.7843
403.5440
419.2944
431.6924
445.7643
457.7602
464.0623
470.8513
500.5994
512.4879
522.8609
535.2219
556.7381
585.1327
591.0161
618.0849
627.8008
635.8663
659.7122
684.2225
714.6117
716.2206
743.0575
751.2488
763.1933
807.7413
809.7123
836.2926
840.7442
840.9424
844.6543
882.5802
886.3882
896.4529
911.7410
939.2223
955.5871
964.2141
967.6000
975.5635
980.7253
1003.1103
1005.1746
1012.4067
1050.0223
1057.0083
1103.4507
1105.2554
1113.3679
1120.3961
1138.5499
1163.4280
1190.9088
1203.8251
1214.6453
1233.6857
1241.4532
1245.8132
1261.6178
1294.0920
1301.4086
1308.3768
1326.0462
1336.1154
1344.0656
1367.8157
1381.2226
1390.1191
1433.7157
1433.8962
1449.1457
1458.9805
1467.2970
1473.2075
1480.1742
1492.1961
1495.3994
1507.1702
1522.0647
1534.9839
1551.9244
1594.5593
1619.7477
1625.0847
1630.3074
1644.3810
1666.8525
2955.7388
2961.9559
3027.2875
3029.9812
3099.9936
3106.2806
3106.7405
3116.4917
3122.2497
3134.4843
3144.4263
3146.0010
3157.6838
3158.6777
3166.6009
3181.4633
3187.1431
3527.1953
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.4482
-3.1588
-0.0191
10.9152
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7097
-160.5638
-162.7569
-25.8426
0.1076
-0.0865
Report data
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