GENERAL INFO

Title: 000140059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73997
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: -958.148522958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0027 0.9884 -0.4349 7.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3456 -73.7896 -78.7851 7.0501 0.4006 -0.4090

JOB |

Energies

Energy Value Units
SCF Done: -958.148476937 Eh
Zero-point correction 0.158071 Eh
Thermal correction to Energy 0.169747 Eh
Thermal correction to Enthalpy 0.170691 Eh
Thermal correction to Gibbs Free Energy 0.119082 Eh
Sum of electronic and zero-point Energies -957.990406 Eh
Sum of electronic and thermal Energies -957.978730 Eh
Sum of electronic and thermal Enthalpies -957.977786 Eh
Sum of electronic and thermal Free Energies -958.029395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0647 0.5449 0.0007 7.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2574 -74.6198 -78.7653 -8.6507 -0.0365 0.0100

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