GENERAL INFO

Title: 000143250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1075.90937612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8533 0.6012 -0.0793 1.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6703 -98.6640 -97.6204 -16.5829 -1.6479 -0.5235

JOB |

Energies

Energy Value Units
SCF Done: -1075.90936709 Eh
Zero-point correction 0.243195 Eh
Thermal correction to Energy 0.258872 Eh
Thermal correction to Enthalpy 0.259817 Eh
Thermal correction to Gibbs Free Energy 0.195848 Eh
Sum of electronic and zero-point Energies -1075.666172 Eh
Sum of electronic and thermal Energies -1075.650495 Eh
Sum of electronic and thermal Enthalpies -1075.649550 Eh
Sum of electronic and thermal Free Energies -1075.713519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8317 0.6639 0.0790 1.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0519 -97.5731 -97.5411 16.7651 -0.4677 0.1078

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