GENERAL INFO

Title: 000096888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 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: -1110.15993424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2958 1.0000 0.6195 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7696 -110.5454 -96.7015 -4.0677 -0.0204 -2.6180

JOB |

Energies

Energy Value Units
SCF Done: -1110.15990721 Eh
Zero-point correction 0.251597 Eh
Thermal correction to Energy 0.266879 Eh
Thermal correction to Enthalpy 0.267824 Eh
Thermal correction to Gibbs Free Energy 0.205025 Eh
Sum of electronic and zero-point Energies -1109.908310 Eh
Sum of electronic and thermal Energies -1109.893028 Eh
Sum of electronic and thermal Enthalpies -1109.892084 Eh
Sum of electronic and thermal Free Energies -1109.954882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1781 1.1387 -0.6133 1.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3657 -110.1121 -96.5871 5.6442 -0.3032 2.1501

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