GENERAL INFO

Title: 000079238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 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: -880.828731579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3530 -2.6896 -0.9696 4.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9192 -59.4217 -68.6839 13.7081 2.3035 2.2022

JOB |

Energies

Energy Value Units
SCF Done: -880.828737919 Eh
Zero-point correction 0.125021 Eh
Thermal correction to Energy 0.134166 Eh
Thermal correction to Enthalpy 0.135110 Eh
Thermal correction to Gibbs Free Energy 0.090437 Eh
Sum of electronic and zero-point Energies -880.703717 Eh
Sum of electronic and thermal Energies -880.694572 Eh
Sum of electronic and thermal Enthalpies -880.693628 Eh
Sum of electronic and thermal Free Energies -880.738301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1479 -2.9580 0.8695 4.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1724 -57.9373 -68.8310 -14.0429 2.0006 -1.8475

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