GENERAL INFO

Title: 000085765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -994.031426327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1485 2.1429 2.2637 3.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7737 -80.4387 -71.4902 -1.0990 2.4167 -6.1278

JOB |

Energies

Energy Value Units
SCF Done: -994.031453992 Eh
Zero-point correction 0.135515 Eh
Thermal correction to Energy 0.145814 Eh
Thermal correction to Enthalpy 0.146759 Eh
Thermal correction to Gibbs Free Energy 0.098526 Eh
Sum of electronic and zero-point Energies -993.895939 Eh
Sum of electronic and thermal Energies -993.885640 Eh
Sum of electronic and thermal Enthalpies -993.884695 Eh
Sum of electronic and thermal Free Energies -993.932928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2816 -1.9927 2.2707 3.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4451 -80.3144 -72.0611 -0.8204 -2.9791 6.5534

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