GENERAL INFO
Title:
000107361
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85099
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 27 N 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:
-979.291909474
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2858
-2.2623
-4.9769
5.4744
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.1924
-132.2049
-156.6651
-2.1465
-6.7450
-5.7165
JOB
|
Energies
Energy
Value
Units
SCF Done:
-979.291909967
Eh
Zero-point correction
0.429229
Eh
Thermal correction to Energy
0.453360
Eh
Thermal correction to Enthalpy
0.454304
Eh
Thermal correction to Gibbs Free Energy
0.374308
Eh
Sum of electronic and zero-point Energies
-978.862681
Eh
Sum of electronic and thermal Energies
-978.838550
Eh
Sum of electronic and thermal Enthalpies
-978.837606
Eh
Sum of electronic and thermal Free Energies
-978.917602
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.9320
21.9829
26.8094
33.8770
42.6586
56.4639
60.0307
80.6619
86.3639
111.3322
117.7753
145.3101
155.2530
185.5543
192.0760
200.6748
219.9964
229.8683
249.4833
252.5214
255.7573
273.7749
295.5739
312.8561
334.3099
356.3549
386.8400
400.8478
401.0226
405.3863
420.1937
441.7353
476.1391
502.6585
521.2278
535.6515
551.3374
611.6246
616.4084
633.7457
645.6610
691.8521
704.4382
723.3957
752.5402
763.6452
775.3781
798.0334
834.2928
855.6006
871.9796
884.7287
901.0129
902.9238
905.7322
915.6937
922.2330
923.7745
938.0067
961.1764
964.4300
980.8325
983.8448
991.5222
999.1279
1004.2719
1029.4328
1035.3186
1043.3405
1043.9460
1072.6399
1086.6877
1089.7453
1106.0912
1115.7284
1126.8544
1137.1871
1160.6239
1165.4187
1167.8804
1175.4573
1183.1308
1199.7105
1207.7406
1217.3872
1253.5371
1284.4164
1292.8904
1295.8688
1303.8072
1305.3518
1314.2423
1326.8412
1362.6031
1365.7952
1367.6493
1376.1830
1378.7341
1381.2294
1387.6673
1390.1579
1408.3118
1435.8649
1448.3658
1453.1991
1458.7805
1460.7190
1464.8362
1469.8414
1473.6816
1477.8571
1478.0496
1484.3273
1485.4567
1489.0952
1561.8313
1577.9414
1592.5749
1610.8708
2189.6111
2919.2390
2970.3153
2970.7743
2977.1774
2978.3220
2979.6122
2996.3516
3002.0608
3044.8632
3058.4809
3062.4091
3066.8121
3070.6681
3071.2518
3075.3679
3086.1819
3088.1342
3095.2913
3124.7952
3131.0124
3132.1283
3140.8854
3143.9680
3156.1947
3156.3198
3167.6821
3172.6416
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5914
1.6473
-5.1875
5.4748
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.2306
-131.0756
-158.2144
-1.5705
6.6188
2.5561
Report data
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