GENERAL INFO

Title: 000152966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 4
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: -991.865301619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0505 3.7288 0.0008 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3320 -70.4726 -70.4278 5.6402 -0.0003 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -991.865295508 Eh
Zero-point correction 0.102392 Eh
Thermal correction to Energy 0.113617 Eh
Thermal correction to Enthalpy 0.114562 Eh
Thermal correction to Gibbs Free Energy 0.063352 Eh
Sum of electronic and zero-point Energies -991.762904 Eh
Sum of electronic and thermal Energies -991.751678 Eh
Sum of electronic and thermal Enthalpies -991.750734 Eh
Sum of electronic and thermal Free Energies -991.801943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2196 -3.6770 0.0008 3.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4679 -68.6973 -70.4279 4.9284 0.0005 0.0012

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