GENERAL INFO

Title: 000140243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -846.126429621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4805 3.0567 0.7282 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0474 -79.0011 -66.1275 -0.7684 -0.2829 -0.8757

JOB |

Energies

Energy Value Units
SCF Done: -846.126462098 Eh
Zero-point correction 0.169605 Eh
Thermal correction to Energy 0.179980 Eh
Thermal correction to Enthalpy 0.180924 Eh
Thermal correction to Gibbs Free Energy 0.133997 Eh
Sum of electronic and zero-point Energies -845.956857 Eh
Sum of electronic and thermal Energies -845.946482 Eh
Sum of electronic and thermal Enthalpies -845.945538 Eh
Sum of electronic and thermal Free Energies -845.992465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9969 -3.8281 -0.6165 4.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0991 -77.4570 -66.0610 5.9542 0.6259 -0.3157

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