GENERAL INFO

Title: 000007542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1033.28553973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3435 -0.5401 1.2815 1.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2448 -79.6556 -87.8794 7.8575 7.8659 -2.6191

JOB |

Energies

Energy Value Units
SCF Done: -1033.28554816 Eh
Zero-point correction 0.161594 Eh
Thermal correction to Energy 0.174237 Eh
Thermal correction to Enthalpy 0.175182 Eh
Thermal correction to Gibbs Free Energy 0.120761 Eh
Sum of electronic and zero-point Energies -1033.123954 Eh
Sum of electronic and thermal Energies -1033.111311 Eh
Sum of electronic and thermal Enthalpies -1033.110367 Eh
Sum of electronic and thermal Free Energies -1033.164787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4286 -0.0287 -1.3028 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7497 -75.0734 -87.7832 -9.4291 -7.2676 -2.0184

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