GENERAL INFO

Title: 000222351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.14023044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1887 -2.5885 -0.0553 4.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4300 -103.2678 -103.6995 -12.8609 -1.5478 2.0014

JOB |

Energies

Energy Value Units
SCF Done: -1115.14018854 Eh
Zero-point correction 0.267914 Eh
Thermal correction to Energy 0.285405 Eh
Thermal correction to Enthalpy 0.286349 Eh
Thermal correction to Gibbs Free Energy 0.220697 Eh
Sum of electronic and zero-point Energies -1114.872275 Eh
Sum of electronic and thermal Energies -1114.854783 Eh
Sum of electronic and thermal Enthalpies -1114.853839 Eh
Sum of electronic and thermal Free Energies -1114.919491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4592 -2.2100 -0.1319 4.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1688 -99.2151 -104.2561 10.7172 0.3515 -0.1419

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