GENERAL INFO
Title:
000058899
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38069
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 19 Cl 1 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:
-1225.73134961
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8688
0.2236
2.2253
2.9146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.1490
-94.1291
-118.3777
-6.9593
-1.2584
2.8695
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1225.73132183
Eh
Zero-point correction
0.303274
Eh
Thermal correction to Energy
0.322982
Eh
Thermal correction to Enthalpy
0.323926
Eh
Thermal correction to Gibbs Free Energy
0.251647
Eh
Sum of electronic and zero-point Energies
-1225.428048
Eh
Sum of electronic and thermal Energies
-1225.408340
Eh
Sum of electronic and thermal Enthalpies
-1225.407396
Eh
Sum of electronic and thermal Free Energies
-1225.479675
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0342
16.7267
48.4193
55.0625
66.2930
70.1658
106.4939
116.0578
123.8369
133.2888
146.3657
155.0170
179.7322
230.4858
244.9326
256.7202
308.3373
315.6411
329.3808
368.3188
383.6431
401.3503
415.5778
441.4832
466.5868
504.4412
517.8557
555.5886
568.2653
620.5069
647.3881
683.2747
743.3307
750.1644
756.0766
802.7487
809.1409
819.8301
828.0532
852.8213
864.0529
902.7277
930.6373
938.9005
941.4178
993.6331
1034.8943
1037.4226
1069.0523
1080.9075
1082.6273
1099.2584
1099.6206
1122.9315
1132.0795
1149.9798
1159.4800
1208.9972
1214.0678
1247.5948
1264.6604
1273.6916
1275.0574
1284.1229
1312.6721
1336.9772
1341.8160
1355.1413
1360.8143
1389.5392
1403.3396
1406.3491
1409.8179
1430.7973
1467.0076
1469.3076
1472.3543
1476.2184
1477.1953
1485.7537
1493.5076
1512.5787
1554.0559
1577.3168
1618.1940
1631.2798
2910.6770
2928.2118
2940.8575
2960.8062
2964.9076
2975.2675
2981.6970
2993.4093
3002.0837
3008.7206
3056.9407
3073.8720
3074.4308
3151.0897
3154.7349
3176.2243
3297.2324
3538.7119
3691.6148
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9914
-0.6303
-2.0324
2.9144
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.7870
-94.1779
-117.7326
7.4193
0.3599
-2.3025
Report data
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