GENERAL INFO
Title:
000118905
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89376
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 20 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:
-1335.28625062
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0025
-0.9956
0.0154
0.9957
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.5112
-180.9394
-181.8767
0.0018
0.5855
-0.0252
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1335.28620948
Eh
Zero-point correction
0.384821
Eh
Thermal correction to Energy
0.411436
Eh
Thermal correction to Enthalpy
0.412380
Eh
Thermal correction to Gibbs Free Energy
0.321193
Eh
Sum of electronic and zero-point Energies
-1334.901389
Eh
Sum of electronic and thermal Energies
-1334.874774
Eh
Sum of electronic and thermal Enthalpies
-1334.873830
Eh
Sum of electronic and thermal Free Energies
-1334.965017
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.8745
17.8884
18.3890
25.2549
31.9876
36.3832
46.4382
50.2222
77.9357
83.1767
83.3352
99.7608
108.3519
137.0450
152.6670
178.6987
196.9257
205.5298
211.2412
232.3937
273.8942
286.1638
300.5063
332.4238
358.1858
397.8440
397.8976
401.0648
414.8155
414.8703
426.3109
444.1602
473.7778
482.5457
510.3810
534.4618
566.0077
567.1013
612.6502
612.6551
630.0624
643.0430
645.3846
652.6325
665.8604
681.5794
690.5427
694.4422
694.4912
706.4681
750.3560
769.7938
769.8570
772.2175
782.6290
854.3486
857.8910
857.9100
870.3484
882.8864
892.5267
936.1077
936.1523
979.9618
980.0713
980.6366
981.4196
989.9152
990.0421
991.0554
992.6552
992.6892
998.6574
1010.4681
1012.8862
1012.9094
1026.9051
1027.3185
1076.5098
1085.4290
1089.0058
1090.1809
1120.7523
1168.4135
1173.0915
1175.7626
1175.9406
1192.3169
1192.9875
1202.4576
1203.4030
1203.5543
1227.5551
1230.2012
1265.7763
1277.0114
1313.0907
1318.8893
1319.2144
1338.9024
1341.3739
1371.8044
1389.9005
1389.9347
1406.2019
1437.3179
1437.7333
1456.3510
1458.4340
1466.2776
1483.5120
1486.4585
1491.9844
1513.1400
1543.6687
1562.0433
1567.7318
1578.6179
1594.8712
1600.1047
1606.4298
1612.4618
1612.9514
1621.0621
2966.8332
2967.0320
3003.5513
3003.5850
3130.7046
3131.7084
3132.6989
3132.7056
3141.4048
3141.4210
3151.4707
3151.4807
3161.5079
3161.5115
3162.7266
3165.9964
3172.1483
3172.1657
3491.8198
3492.2502
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0025
-0.0032
0.9960
0.9960
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.6974
-181.6952
-180.8904
4.8924
-0.0001
-0.0144
Report data
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