GENERAL INFO

Title: 000287309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO2
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: -974.189531360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5272 1.8688 0.1333 6.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8313 -73.3881 -79.7876 10.2195 0.2199 0.4893

JOB |

Energies

Energy Value Units
SCF Done: -974.189535962 Eh
Zero-point correction 0.146875 Eh
Thermal correction to Energy 0.158505 Eh
Thermal correction to Enthalpy 0.159449 Eh
Thermal correction to Gibbs Free Energy 0.108464 Eh
Sum of electronic and zero-point Energies -974.042661 Eh
Sum of electronic and thermal Energies -974.031031 Eh
Sum of electronic and thermal Enthalpies -974.030087 Eh
Sum of electronic and thermal Free Energies -974.081072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6772 -1.2382 0.0048 6.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1756 -70.7111 -79.8264 9.3958 0.0281 0.0036

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