GENERAL INFO

Title: 000033075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1184.00993415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8535 0.8185 1.2228 5.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4095 -108.3182 -109.6960 -2.7314 -0.0463 -0.0506

JOB |

Energies

Energy Value Units
SCF Done: -1184.00992464 Eh
Zero-point correction 0.231261 Eh
Thermal correction to Energy 0.246822 Eh
Thermal correction to Enthalpy 0.247766 Eh
Thermal correction to Gibbs Free Energy 0.184958 Eh
Sum of electronic and zero-point Energies -1183.778664 Eh
Sum of electronic and thermal Energies -1183.763103 Eh
Sum of electronic and thermal Enthalpies -1183.762159 Eh
Sum of electronic and thermal Free Energies -1183.824967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5608 -2.1968 0.3035 5.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4800 -110.5093 -107.7789 -1.2142 -2.5999 0.0877

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