GENERAL INFO

Title: 000236841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146662
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: -1115.13729255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 -0.2130 1.9601 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2003 -100.8563 -107.3938 -6.6378 -3.3770 -2.3850

JOB |

Energies

Energy Value Units
SCF Done: -1115.13737860 Eh
Zero-point correction 0.267473 Eh
Thermal correction to Energy 0.283978 Eh
Thermal correction to Enthalpy 0.284922 Eh
Thermal correction to Gibbs Free Energy 0.222839 Eh
Sum of electronic and zero-point Energies -1114.869905 Eh
Sum of electronic and thermal Energies -1114.853401 Eh
Sum of electronic and thermal Enthalpies -1114.852457 Eh
Sum of electronic and thermal Free Energies -1114.914540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5070 1.0801 0.9861 2.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3374 -104.3523 -101.1740 -5.9628 4.0089 -1.7949

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