GENERAL INFO
Title:
000055853
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36896
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 22 N 2 O 1
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:
-920.710540331
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9202
-0.0616
-0.7954
4.9844
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.7953
-125.1881
-124.6868
7.0607
-0.7548
-1.1341
JOB
|
Energies
Energy
Value
Units
SCF Done:
-920.710553277
Eh
Zero-point correction
0.368731
Eh
Thermal correction to Energy
0.388231
Eh
Thermal correction to Enthalpy
0.389175
Eh
Thermal correction to Gibbs Free Energy
0.320870
Eh
Sum of electronic and zero-point Energies
-920.341822
Eh
Sum of electronic and thermal Energies
-920.322322
Eh
Sum of electronic and thermal Enthalpies
-920.321378
Eh
Sum of electronic and thermal Free Energies
-920.389683
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.9654
40.0381
44.8622
67.0338
83.8746
113.5165
134.5801
152.4195
175.9018
186.7829
212.1459
223.4200
258.2374
284.3552
309.7164
322.9339
345.7392
350.1405
362.2635
376.8066
402.2411
411.4671
435.3904
442.5077
454.9927
473.7802
504.2666
528.6946
541.1009
576.0310
578.7732
620.8355
635.5444
658.7607
668.9242
723.6919
731.8518
753.7807
805.4573
811.8839
817.1110
821.8881
832.4004
833.5608
850.5960
862.0993
867.9576
873.7396
912.8568
924.2722
939.3765
957.1108
957.5499
969.0678
983.7691
994.1792
1001.9210
1015.8148
1043.1347
1076.3150
1081.7486
1110.5672
1113.0522
1122.0959
1127.6254
1145.6804
1157.4037
1169.7622
1187.9528
1188.3630
1205.7262
1208.2854
1212.1050
1222.8135
1250.7574
1251.7334
1276.2468
1293.9692
1301.4556
1311.7265
1316.3797
1324.1200
1331.4147
1336.1305
1343.5219
1354.6154
1384.2792
1386.6920
1418.8509
1434.5906
1437.8088
1443.9837
1451.6850
1465.1178
1465.2990
1469.9648
1471.9347
1484.8001
1518.4258
1579.3335
1593.7085
1615.9900
1631.2627
1643.3098
2939.1646
2957.3100
2960.2475
2966.0388
2967.8968
2970.7471
2987.1242
3016.5519
3028.8390
3043.6183
3043.7696
3104.2222
3109.1823
3120.9190
3128.3849
3136.0888
3138.0806
3153.4868
3167.1345
3424.7139
3568.3077
3708.8457
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9139
0.0844
0.8309
4.9844
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.0898
-125.0311
-124.7726
-7.2655
0.6602
-1.0811
Report data
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