GENERAL INFO

Title: 000096414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1036.63862666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8541 -1.6163 0.3474 4.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4723 -98.1950 -87.1132 -7.7150 10.2555 -1.5210

JOB |

Energies

Energy Value Units
SCF Done: -1036.63862158 Eh
Zero-point correction 0.214414 Eh
Thermal correction to Energy 0.228582 Eh
Thermal correction to Enthalpy 0.229526 Eh
Thermal correction to Gibbs Free Energy 0.171384 Eh
Sum of electronic and zero-point Energies -1036.424208 Eh
Sum of electronic and thermal Energies -1036.410040 Eh
Sum of electronic and thermal Enthalpies -1036.409095 Eh
Sum of electronic and thermal Free Energies -1036.467237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9866 0.5571 1.1742 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8205 -94.5033 -89.0470 0.2665 -12.4638 -3.8220

Report data Creative Commons License
This HTML file Creative Commons License