GENERAL INFO
Title:
000057342
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35980
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 22 N 2 O 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:
-881.704677739
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0932
-3.9182
-0.2312
3.9261
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.6121
-118.1333
-121.2417
-7.0182
-0.5518
-0.8369
JOB
|
Energies
Energy
Value
Units
SCF Done:
-881.704574253
Eh
Zero-point correction
0.355798
Eh
Thermal correction to Energy
0.374154
Eh
Thermal correction to Enthalpy
0.375098
Eh
Thermal correction to Gibbs Free Energy
0.307894
Eh
Sum of electronic and zero-point Energies
-881.348776
Eh
Sum of electronic and thermal Energies
-881.330420
Eh
Sum of electronic and thermal Enthalpies
-881.329476
Eh
Sum of electronic and thermal Free Energies
-881.396681
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4317
26.7967
43.1065
68.7126
76.9316
112.8053
137.5537
148.6473
193.3220
224.0508
231.3991
248.4431
276.1628
305.7955
336.4286
341.5294
363.9685
378.1004
391.2171
401.9134
410.5644
438.8205
445.9800
458.6552
475.1468
516.2266
550.0329
562.5330
576.3870
600.0221
640.9625
697.1659
714.3664
739.0791
761.7360
777.5283
791.6714
803.1502
850.3243
853.9003
866.9853
884.1334
895.7015
904.5248
916.1437
919.6043
957.9579
993.6237
1002.4450
1026.3671
1037.0985
1047.5426
1052.1434
1075.7760
1102.2045
1113.9378
1125.7371
1129.5038
1149.0278
1152.0909
1157.5473
1162.0495
1177.8527
1188.0513
1203.7939
1237.8871
1254.8461
1262.7308
1265.7900
1278.6432
1287.7258
1293.4102
1296.3714
1310.9066
1320.7327
1331.2188
1338.9384
1343.3098
1346.5168
1354.6665
1360.8117
1367.6522
1390.8741
1398.8661
1448.8441
1449.2283
1458.8191
1459.7653
1462.2662
1464.1676
1465.1459
1468.1710
1475.8519
1486.1581
1496.8739
1589.3445
1600.5613
1637.2746
2811.3884
2827.1269
2865.4407
2965.6423
2970.4420
2984.7938
2986.5849
2991.0890
3013.9207
3031.2092
3032.9070
3036.2823
3046.6262
3049.1204
3055.5346
3056.2904
3090.0685
3102.3409
3119.7039
3153.9826
3166.9168
3586.2623
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1380
-3.8364
-0.8268
3.9269
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.7427
-118.0124
-121.4964
-6.4505
-1.4685
-0.5027
Report data
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