GENERAL INFO

Title: 000221901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.62560985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4875 2.5529 1.1730 3.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9880 -90.4697 -92.8154 1.9066 0.9584 3.1117

JOB |

Energies

Energy Value Units
SCF Done: -1036.62558479 Eh
Zero-point correction 0.214297 Eh
Thermal correction to Energy 0.227891 Eh
Thermal correction to Enthalpy 0.228835 Eh
Thermal correction to Gibbs Free Energy 0.172283 Eh
Sum of electronic and zero-point Energies -1036.411288 Eh
Sum of electronic and thermal Energies -1036.397694 Eh
Sum of electronic and thermal Enthalpies -1036.396749 Eh
Sum of electronic and thermal Free Energies -1036.453302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7961 2.3332 1.1984 3.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6675 -88.8010 -92.6016 3.4598 0.7529 3.6528

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