GENERAL INFO

Title: 000241597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO
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: -1000.74903682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9801 -1.8790 0.1389 4.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2907 -89.4739 -92.7547 8.9089 1.3539 1.6444

JOB |

Energies

Energy Value Units
SCF Done: -1000.74912309 Eh
Zero-point correction 0.240883 Eh
Thermal correction to Energy 0.253742 Eh
Thermal correction to Enthalpy 0.254686 Eh
Thermal correction to Gibbs Free Energy 0.201526 Eh
Sum of electronic and zero-point Energies -1000.508241 Eh
Sum of electronic and thermal Energies -1000.495381 Eh
Sum of electronic and thermal Enthalpies -1000.494437 Eh
Sum of electronic and thermal Free Energies -1000.547597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1297 1.5252 0.0863 4.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9995 -87.7844 -92.5360 -7.4083 -2.0356 1.8931

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