GENERAL INFO

Title: 000294171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClO2
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: -1073.47978696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2107 -1.9183 -1.0885 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4858 -96.1922 -95.4358 7.4501 3.6666 -3.6316

JOB |

Energies

Energy Value Units
SCF Done: -1073.47976970 Eh
Zero-point correction 0.194573 Eh
Thermal correction to Energy 0.209641 Eh
Thermal correction to Enthalpy 0.210586 Eh
Thermal correction to Gibbs Free Energy 0.150918 Eh
Sum of electronic and zero-point Energies -1073.285197 Eh
Sum of electronic and thermal Energies -1073.270128 Eh
Sum of electronic and thermal Enthalpies -1073.269184 Eh
Sum of electronic and thermal Free Energies -1073.328852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6111 1.2345 0.7814 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7734 -94.0203 -94.3085 -9.3578 -3.4891 -3.6789

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