GENERAL INFO

Title: 000239369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClO
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: -885.320984368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8986 0.2617 -0.5780 1.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3068 -79.9069 -71.4298 -10.1705 -5.8136 -4.6945

JOB |

Energies

Energy Value Units
SCF Done: -885.321055003 Eh
Zero-point correction 0.198431 Eh
Thermal correction to Energy 0.209754 Eh
Thermal correction to Enthalpy 0.210698 Eh
Thermal correction to Gibbs Free Energy 0.159950 Eh
Sum of electronic and zero-point Energies -885.122624 Eh
Sum of electronic and thermal Energies -885.111301 Eh
Sum of electronic and thermal Enthalpies -885.110357 Eh
Sum of electronic and thermal Free Energies -885.161105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9042 -0.1745 0.6017 1.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7406 -80.0365 -69.4981 12.0276 3.0925 -1.4469

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