GENERAL INFO

Title: 000250578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClO2
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: -1113.90405751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3794 -0.1474 -0.7955 1.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1373 -96.9253 -99.0520 5.9008 -1.1900 2.6102

JOB |

Energies

Energy Value Units
SCF Done: -1113.90405464 Eh
Zero-point correction 0.247889 Eh
Thermal correction to Energy 0.263248 Eh
Thermal correction to Enthalpy 0.264192 Eh
Thermal correction to Gibbs Free Energy 0.204221 Eh
Sum of electronic and zero-point Energies -1113.656166 Eh
Sum of electronic and thermal Energies -1113.640807 Eh
Sum of electronic and thermal Enthalpies -1113.639863 Eh
Sum of electronic and thermal Free Energies -1113.699834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 0.1727 -0.8039 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1220 -95.4938 -99.6795 4.7592 2.1565 -1.9410

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