GENERAL INFO
Title:
000105184
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86859
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 22 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-900.021023218
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0330
-0.0985
1.2768
1.6453
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.8826
-117.1149
-101.3316
4.4294
4.4187
10.0124
JOB
|
Energies
Energy
Value
Units
SCF Done:
-900.021031088
Eh
Zero-point correction
0.366206
Eh
Thermal correction to Energy
0.387401
Eh
Thermal correction to Enthalpy
0.388345
Eh
Thermal correction to Gibbs Free Energy
0.314494
Eh
Sum of electronic and zero-point Energies
-899.654825
Eh
Sum of electronic and thermal Energies
-899.633630
Eh
Sum of electronic and thermal Enthalpies
-899.632686
Eh
Sum of electronic and thermal Free Energies
-899.706538
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.2294
25.9222
37.2334
43.2974
81.4138
96.9444
101.3855
109.7407
128.2917
146.6244
163.4827
197.4626
210.1429
231.4486
237.9476
246.1289
253.9339
300.1136
305.7548
309.6273
338.4353
360.1522
362.0340
401.5232
409.0874
472.8107
488.2191
524.6860
532.8985
542.4932
552.1264
564.9650
606.3210
612.8982
626.3524
696.2549
702.2531
715.1626
741.4695
756.5084
770.0048
770.1401
778.8608
854.2839
876.6720
887.6187
898.6312
932.5228
936.9202
943.5539
955.6690
986.6951
986.9406
991.1992
999.0849
1011.4125
1012.3923
1018.2532
1021.0732
1054.3123
1066.9417
1079.9954
1095.2198
1112.2418
1116.0509
1126.1037
1132.6290
1139.0431
1179.0199
1181.8806
1183.8195
1185.4597
1210.0572
1245.0779
1250.6587
1287.9668
1290.1999
1312.2025
1313.9443
1377.7121
1383.3126
1385.0870
1403.7875
1411.8545
1422.4476
1436.5721
1439.7970
1451.3603
1455.3017
1460.4219
1460.7321
1462.4881
1469.2480
1471.8916
1478.2736
1479.3728
1484.6426
1491.9357
1514.7197
1567.7870
1592.0348
1597.6433
1610.8064
1624.0074
2992.9368
2993.7902
2996.6445
3002.0700
3083.7646
3089.1680
3090.7754
3092.1764
3097.4495
3099.8893
3103.3860
3140.5777
3142.2155
3143.8369
3144.2766
3154.0096
3154.8193
3155.6140
3166.0417
3166.2798
3180.3504
3180.9091
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9959
1.4327
0.0175
1.7449
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.0019
-97.1622
-122.0940
2.0909
-1.1450
0.2616
Report data
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