GENERAL INFO

Title: 000005191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1340.08660102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0397 0.6449 2.2878 2.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7429 -123.9705 -133.0634 1.1145 0.5530 -6.0902

JOB |

Energies

Energy Value Units
SCF Done: -1340.08655652 Eh
Zero-point correction 0.333118 Eh
Thermal correction to Energy 0.355039 Eh
Thermal correction to Enthalpy 0.355984 Eh
Thermal correction to Gibbs Free Energy 0.280563 Eh
Sum of electronic and zero-point Energies -1339.753438 Eh
Sum of electronic and thermal Energies -1339.731517 Eh
Sum of electronic and thermal Enthalpies -1339.730573 Eh
Sum of electronic and thermal Free Energies -1339.805993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1575 -1.0070 -2.0913 2.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8738 -127.0417 -131.3016 1.3307 1.5507 -8.0090

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