GENERAL INFO

Title: 000070299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 O 3
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: -954.717164715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8808 0.5858 -0.1069 1.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5805 -66.7195 -71.8427 -3.3749 0.5644 -0.3348

JOB |

Energies

Energy Value Units
SCF Done: -954.717163372 Eh
Zero-point correction 0.104838 Eh
Thermal correction to Energy 0.114706 Eh
Thermal correction to Enthalpy 0.115650 Eh
Thermal correction to Gibbs Free Energy 0.068427 Eh
Sum of electronic and zero-point Energies -954.612325 Eh
Sum of electronic and thermal Energies -954.602458 Eh
Sum of electronic and thermal Enthalpies -954.601513 Eh
Sum of electronic and thermal Free Energies -954.648737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9051 0.5120 0.0018 1.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1069 -66.3096 -71.8521 2.8358 0.0016 -0.0149

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