GENERAL INFO

Title: 000006982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 1
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: -923.446498552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 -0.3832 0.0300 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1137 -84.2931 -81.7570 4.1135 0.1552 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -923.446466991 Eh
Zero-point correction 0.202590 Eh
Thermal correction to Energy 0.215733 Eh
Thermal correction to Enthalpy 0.216678 Eh
Thermal correction to Gibbs Free Energy 0.162857 Eh
Sum of electronic and zero-point Energies -923.243877 Eh
Sum of electronic and thermal Energies -923.230734 Eh
Sum of electronic and thermal Enthalpies -923.229789 Eh
Sum of electronic and thermal Free Energies -923.283610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5665 -0.0055 -0.0075 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7073 -82.7151 -81.7593 -5.7100 -0.0465 -0.0002

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