GENERAL INFO

Title: 000058535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35307
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: -1110.09973944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7952 -2.8928 0.9902 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7725 -94.9647 -104.8741 -5.9624 4.9959 2.5582

JOB |

Energies

Energy Value Units
SCF Done: -1110.09972426 Eh
Zero-point correction 0.248260 Eh
Thermal correction to Energy 0.264617 Eh
Thermal correction to Enthalpy 0.265561 Eh
Thermal correction to Gibbs Free Energy 0.202668 Eh
Sum of electronic and zero-point Energies -1109.851464 Eh
Sum of electronic and thermal Energies -1109.835107 Eh
Sum of electronic and thermal Enthalpies -1109.834163 Eh
Sum of electronic and thermal Free Energies -1109.897057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7881 2.8180 1.1978 3.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7398 -94.7378 -105.3707 -6.3603 -5.6345 -2.0447

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