GENERAL INFO
Title:
000059688
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37564
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 19 N 1 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:
-749.082867067
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8556
-1.0187
3.1611
3.4296
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.9563
-91.9921
-104.8875
11.2303
-5.7469
4.3857
JOB
|
Energies
Energy
Value
Units
SCF Done:
-749.082831383
Eh
Zero-point correction
0.301030
Eh
Thermal correction to Energy
0.318626
Eh
Thermal correction to Enthalpy
0.319570
Eh
Thermal correction to Gibbs Free Energy
0.251808
Eh
Sum of electronic and zero-point Energies
-748.781801
Eh
Sum of electronic and thermal Energies
-748.764206
Eh
Sum of electronic and thermal Enthalpies
-748.763262
Eh
Sum of electronic and thermal Free Energies
-748.831024
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.9234
26.5883
31.9558
43.2901
59.8273
74.5311
120.6143
135.6107
162.3524
210.8595
222.0242
235.5550
247.7619
267.1043
281.1794
331.5893
381.9381
399.7423
411.1860
416.4987
467.6005
475.5258
504.2581
522.3195
576.9516
609.8509
672.3241
692.7516
706.0313
758.4373
785.4284
800.1585
821.8125
825.2295
861.5456
883.2400
889.1730
918.0698
928.2200
942.8318
947.4139
960.5479
965.8450
978.9758
981.8495
985.3746
1021.4722
1034.9955
1062.9271
1076.9669
1082.9768
1110.3268
1141.7022
1144.5662
1154.7249
1166.7430
1177.3047
1178.9143
1205.1438
1213.3172
1222.2973
1236.1936
1302.6186
1313.7536
1325.3240
1346.0060
1363.0364
1377.0656
1386.8048
1393.5798
1417.5017
1442.7251
1446.6615
1462.7912
1467.0884
1469.6913
1473.4376
1481.8831
1485.8452
1491.2564
1590.1219
1602.9835
1611.4212
2944.2301
2971.9759
2980.4702
3005.4305
3024.0807
3065.9392
3078.6916
3090.4269
3097.5233
3099.8683
3119.3151
3127.2508
3136.0397
3142.7624
3154.8859
3163.0699
3172.2943
3213.1137
3537.4920
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6469
-0.7617
3.2807
3.4295
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.5604
-94.0882
-105.2948
11.2510
-5.9727
4.1270
Report data
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