GENERAL INFO

Title: 000133296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 3
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: -1072.54655155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8552 -1.2592 -0.4072 2.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0727 -85.2750 -84.7643 -4.5298 -5.2434 0.4635

JOB |

Energies

Energy Value Units
SCF Done: -1072.54654303 Eh
Zero-point correction 0.190097 Eh
Thermal correction to Energy 0.204019 Eh
Thermal correction to Enthalpy 0.204963 Eh
Thermal correction to Gibbs Free Energy 0.146264 Eh
Sum of electronic and zero-point Energies -1072.356446 Eh
Sum of electronic and thermal Energies -1072.342524 Eh
Sum of electronic and thermal Enthalpies -1072.341580 Eh
Sum of electronic and thermal Free Energies -1072.400279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9898 0.9424 0.5887 2.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0734 -84.7454 -84.0873 1.1350 5.1013 1.1070

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