GENERAL INFO

Title: 000080331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -841.574252102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8109 1.9240 -0.0003 2.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2463 -54.4695 -62.2778 -6.6240 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -841.574270156 Eh
Zero-point correction 0.096327 Eh
Thermal correction to Energy 0.104348 Eh
Thermal correction to Enthalpy 0.105292 Eh
Thermal correction to Gibbs Free Energy 0.063614 Eh
Sum of electronic and zero-point Energies -841.477943 Eh
Sum of electronic and thermal Energies -841.469922 Eh
Sum of electronic and thermal Enthalpies -841.468978 Eh
Sum of electronic and thermal Free Energies -841.510656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0560 1.6593 0.0003 2.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0488 -53.4034 -62.2776 -7.1960 -0.0002 0.0007

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