GENERAL INFO

Title: 000086276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 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: -974.172004894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5537 -1.1830 1.6651 2.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9416 -68.3434 -76.8402 3.4962 2.2067 10.4156

JOB |

Energies

Energy Value Units
SCF Done: -974.172005271 Eh
Zero-point correction 0.146117 Eh
Thermal correction to Energy 0.157977 Eh
Thermal correction to Enthalpy 0.158921 Eh
Thermal correction to Gibbs Free Energy 0.107588 Eh
Sum of electronic and zero-point Energies -974.025889 Eh
Sum of electronic and thermal Energies -974.014029 Eh
Sum of electronic and thermal Enthalpies -974.013084 Eh
Sum of electronic and thermal Free Energies -974.064417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 1.8880 1.7184 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8272 -66.5437 -78.5172 -4.0091 5.6338 -7.6845

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