GENERAL INFO

Title: 000283129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO2
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: -1126.31930746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2692 -1.3070 0.0000 7.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5454 -84.6480 -104.5073 -1.5354 -0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1126.31930192 Eh
Zero-point correction 0.170347 Eh
Thermal correction to Energy 0.182280 Eh
Thermal correction to Enthalpy 0.183224 Eh
Thermal correction to Gibbs Free Energy 0.131668 Eh
Sum of electronic and zero-point Energies -1126.148955 Eh
Sum of electronic and thermal Energies -1126.137022 Eh
Sum of electronic and thermal Enthalpies -1126.136078 Eh
Sum of electronic and thermal Free Energies -1126.187634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3854 -0.0295 0.0000 7.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2247 -84.6514 -104.5074 2.6346 -0.0005 -0.0008

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