GENERAL INFO

Title: 000019080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1183.85219868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5193 -3.8143 0.0002 5.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6767 -95.8568 -117.0886 15.1957 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1183.85223097 Eh
Zero-point correction 0.216905 Eh
Thermal correction to Energy 0.232148 Eh
Thermal correction to Enthalpy 0.233093 Eh
Thermal correction to Gibbs Free Energy 0.174516 Eh
Sum of electronic and zero-point Energies -1183.635326 Eh
Sum of electronic and thermal Energies -1183.620083 Eh
Sum of electronic and thermal Enthalpies -1183.619138 Eh
Sum of electronic and thermal Free Energies -1183.677715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6692 3.6290 0.0002 5.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1322 -94.3402 -117.0894 13.6877 -0.0003 -0.0002

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