GENERAL INFO

Title: 000257456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClO2
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: -880.817105490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2228 -1.9299 -0.7628 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1148 -57.0730 -64.2561 12.1972 -0.0588 2.1568

JOB |

Energies

Energy Value Units
SCF Done: -880.817082725 Eh
Zero-point correction 0.124108 Eh
Thermal correction to Energy 0.133784 Eh
Thermal correction to Enthalpy 0.134729 Eh
Thermal correction to Gibbs Free Energy 0.088368 Eh
Sum of electronic and zero-point Energies -880.692974 Eh
Sum of electronic and thermal Energies -880.683298 Eh
Sum of electronic and thermal Enthalpies -880.682354 Eh
Sum of electronic and thermal Free Energies -880.728714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 1.9483 0.4676 2.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8458 -52.2052 -64.5345 -7.0881 1.5837 0.3377

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