GENERAL INFO

Title: 000235114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO2
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: -996.200287039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3632 1.2548 -0.7842 1.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0359 -82.5679 -81.8619 -5.4663 3.4174 -3.6191

JOB |

Energies

Energy Value Units
SCF Done: -996.200318665 Eh
Zero-point correction 0.163549 Eh
Thermal correction to Energy 0.175794 Eh
Thermal correction to Enthalpy 0.176738 Eh
Thermal correction to Gibbs Free Energy 0.123381 Eh
Sum of electronic and zero-point Energies -996.036769 Eh
Sum of electronic and thermal Energies -996.024524 Eh
Sum of electronic and thermal Enthalpies -996.023580 Eh
Sum of electronic and thermal Free Energies -996.076938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3943 1.4658 0.1324 1.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4692 -78.9442 -85.7388 -7.0016 -0.6550 -1.7501

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