GENERAL INFO

Title: 000263641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClO2
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: -920.096413099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3375 -3.8021 1.0129 4.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7660 -71.4028 -66.4802 -2.0479 1.7200 1.0610

JOB |

Energies

Energy Value Units
SCF Done: -920.096427513 Eh
Zero-point correction 0.157068 Eh
Thermal correction to Energy 0.165377 Eh
Thermal correction to Enthalpy 0.166321 Eh
Thermal correction to Gibbs Free Energy 0.123386 Eh
Sum of electronic and zero-point Energies -919.939359 Eh
Sum of electronic and thermal Energies -919.931050 Eh
Sum of electronic and thermal Enthalpies -919.930106 Eh
Sum of electronic and thermal Free Energies -919.973042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6755 4.1564 0.9280 4.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6669 -72.1246 -66.4496 -6.1346 -2.1719 -1.1269

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