GENERAL INFO
Title:
000117363
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89586
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 30 N 2 O 3
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:
-1266.03694382
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6399
-3.5221
2.0745
4.8660
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-201.0728
-167.9968
-165.7781
-3.6700
-16.3010
13.5067
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.03696216
Eh
Zero-point correction
0.493408
Eh
Thermal correction to Energy
0.521005
Eh
Thermal correction to Enthalpy
0.521949
Eh
Thermal correction to Gibbs Free Energy
0.430120
Eh
Sum of electronic and zero-point Energies
-1265.543554
Eh
Sum of electronic and thermal Energies
-1265.515957
Eh
Sum of electronic and thermal Enthalpies
-1265.515013
Eh
Sum of electronic and thermal Free Energies
-1265.606843
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.8117
8.2501
17.1725
23.2380
37.0689
57.0903
66.6648
75.5992
76.9695
87.4023
98.8526
125.2655
149.6700
164.2103
172.6797
181.7738
190.2985
220.4504
235.1312
237.0237
248.4387
266.5696
282.6134
285.1198
294.5713
330.2785
345.0264
368.6474
381.7167
408.9307
410.6887
415.1257
427.8993
452.8352
454.6176
485.7169
486.6836
495.2524
498.7223
536.8612
537.5190
564.9497
575.2548
587.7600
622.4409
627.8471
638.1791
683.8555
714.7972
719.2614
729.2017
749.7251
780.9149
800.0321
800.4806
809.5103
824.6369
837.8622
840.7015
848.8994
865.4656
871.9857
916.6986
918.1572
933.9589
935.9524
949.7498
962.6975
963.1416
965.4322
982.6006
987.9752
1001.2177
1017.5182
1019.6250
1027.5757
1047.5273
1060.5778
1062.7220
1068.1438
1071.4260
1084.3457
1086.6201
1090.9350
1091.2172
1119.4356
1133.6614
1150.1715
1156.0271
1160.0019
1173.5397
1174.1676
1185.3765
1199.6392
1210.8764
1216.2095
1223.9583
1234.8849
1237.0302
1241.4594
1246.9891
1256.5991
1270.4773
1283.8321
1291.0098
1300.9907
1302.2481
1307.0386
1325.5913
1334.6997
1335.6974
1345.9906
1349.8293
1364.2756
1368.0690
1368.8403
1373.8851
1376.8763
1382.3902
1390.3281
1397.0494
1408.1189
1429.4121
1437.4089
1442.9066
1448.8876
1452.0336
1458.1987
1461.7054
1462.6012
1465.6112
1468.5895
1473.0035
1476.7797
1495.3741
1499.5834
1559.9521
1582.0954
1588.0011
1615.8610
1621.7617
2856.3404
2859.6035
2871.8839
2889.9072
2914.7924
2932.1198
2962.6648
2967.6226
2990.3803
2992.0790
2997.0872
3014.0644
3028.7352
3032.0868
3041.1731
3056.0429
3060.4211
3070.5529
3092.2582
3094.2921
3101.4170
3110.0044
3126.2271
3143.9331
3147.0076
3151.7948
3165.2298
3166.8858
3170.8126
3553.8024
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9396
2.9460
2.5233
4.8670
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.4532
-167.6504
-170.1318
-9.9833
18.9445
-11.0823
Report data
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