GENERAL INFO

Title: 000222337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO3
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: -1111.77904013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4435 2.5853 -1.1213 3.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1889 -99.6525 -92.6972 -11.4812 8.1002 6.4425

JOB |

Energies

Energy Value Units
SCF Done: -1111.77903230 Eh
Zero-point correction 0.217957 Eh
Thermal correction to Energy 0.233230 Eh
Thermal correction to Enthalpy 0.234174 Eh
Thermal correction to Gibbs Free Energy 0.172041 Eh
Sum of electronic and zero-point Energies -1111.561076 Eh
Sum of electronic and thermal Energies -1111.545802 Eh
Sum of electronic and thermal Enthalpies -1111.544858 Eh
Sum of electronic and thermal Free Energies -1111.606991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2709 2.0644 -0.7777 3.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6602 -92.6288 -91.3709 -9.5900 7.5552 2.9083

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