GENERAL INFO

Title: 000141118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.144378650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6411 0.0115 -0.5643 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0314 -68.3085 -84.0622 0.0034 -0.3860 0.3353

JOB |

Energies

Energy Value Units
SCF Done: -958.144368024 Eh
Zero-point correction 0.157893 Eh
Thermal correction to Energy 0.167848 Eh
Thermal correction to Enthalpy 0.168792 Eh
Thermal correction to Gibbs Free Energy 0.120234 Eh
Sum of electronic and zero-point Energies -957.986475 Eh
Sum of electronic and thermal Energies -957.976520 Eh
Sum of electronic and thermal Enthalpies -957.975576 Eh
Sum of electronic and thermal Free Energies -958.024134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6268 -0.0053 -0.6289 2.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6433 -68.3019 -84.0781 0.0045 -0.1088 -0.1060

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