GENERAL INFO

Title: 000221915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.87404051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7485 0.7209 -0.6046 1.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1796 -95.2731 -100.5999 -5.2430 -2.2044 1.5230

JOB |

Energies

Energy Value Units
SCF Done: -1075.87407458 Eh
Zero-point correction 0.242899 Eh
Thermal correction to Energy 0.257292 Eh
Thermal correction to Enthalpy 0.258236 Eh
Thermal correction to Gibbs Free Energy 0.201167 Eh
Sum of electronic and zero-point Energies -1075.631176 Eh
Sum of electronic and thermal Energies -1075.616783 Eh
Sum of electronic and thermal Enthalpies -1075.615839 Eh
Sum of electronic and thermal Free Energies -1075.672908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7959 -0.5741 0.6218 1.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1498 -94.0853 -100.6419 6.2488 2.0471 1.4877

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