GENERAL INFO
Title:
000106811
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86339
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 30 N 2
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:
-1116.72844266
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6099
1.2164
0.2774
2.0368
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.2293
-166.7164
-157.3423
2.3124
-2.1813
0.5791
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1116.72840653
Eh
Zero-point correction
0.490297
Eh
Thermal correction to Energy
0.516875
Eh
Thermal correction to Enthalpy
0.517819
Eh
Thermal correction to Gibbs Free Energy
0.429482
Eh
Sum of electronic and zero-point Energies
-1116.238110
Eh
Sum of electronic and thermal Energies
-1116.211531
Eh
Sum of electronic and thermal Enthalpies
-1116.210587
Eh
Sum of electronic and thermal Free Energies
-1116.298924
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.0472
15.3909
24.8103
27.8754
39.9229
43.6499
53.0347
62.8881
69.8968
115.0785
138.6697
147.2662
153.9911
160.3617
184.8216
199.2666
210.9589
214.9728
217.5841
219.4921
221.6444
297.9646
309.7852
313.4479
329.7668
350.1580
378.8407
396.3543
421.5084
422.8248
431.6567
451.0279
456.1095
489.9830
507.5100
545.4339
565.4089
566.9662
575.2128
581.6964
590.6347
604.9450
607.2278
628.1824
712.9234
726.7777
731.4026
734.7944
745.7782
748.4312
752.6377
761.2257
774.2610
776.9611
778.3140
807.6122
836.4547
849.3249
854.1161
858.5444
864.2578
869.2748
872.9647
873.7245
901.6837
929.8993
934.4072
935.6719
946.1575
954.8858
961.0202
970.9939
974.0908
991.1646
993.3355
1013.0337
1013.8949
1021.2534
1031.0119
1051.4879
1083.1527
1085.2057
1085.9215
1096.6470
1102.4356
1121.5181
1128.8451
1134.1662
1154.9059
1163.7900
1168.7562
1170.7280
1181.7355
1200.0060
1207.7156
1213.6548
1230.9796
1238.0067
1253.8133
1277.9732
1296.0528
1307.5017
1309.8574
1314.5939
1318.4039
1326.1444
1343.2461
1346.8102
1354.8291
1357.5540
1360.1479
1374.0362
1385.1453
1388.2106
1399.0354
1399.6521
1418.1889
1425.3533
1451.0551
1453.0662
1455.5275
1461.2859
1463.9363
1468.3470
1469.1377
1470.7488
1472.1530
1474.0072
1476.4949
1481.0499
1488.6015
1510.8768
1516.8903
1580.8311
1584.2090
1621.0302
1624.1872
1688.6394
2951.2382
2956.8137
2962.2106
2968.1288
2983.2616
2985.0634
2990.9660
3011.1455
3019.6655
3029.6725
3032.6913
3036.7284
3041.9262
3060.3002
3073.0623
3075.4691
3083.6527
3086.2424
3120.8485
3125.6906
3129.7199
3133.9529
3143.8068
3147.0362
3161.7824
3163.7925
3211.2654
3211.7506
3237.8367
3239.8539
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4160
-1.3325
0.6076
2.0370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.6802
-167.6483
-157.7550
4.1429
1.5777
1.8434
Report data
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