GENERAL INFO

Title: 000277926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177340
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: -1000.75220705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9726 0.8969 0.4983 1.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7073 -90.5790 -90.5015 9.3320 -3.6229 1.5445

JOB |

Energies

Energy Value Units
SCF Done: -1000.75228306 Eh
Zero-point correction 0.240451 Eh
Thermal correction to Energy 0.252430 Eh
Thermal correction to Enthalpy 0.253374 Eh
Thermal correction to Gibbs Free Energy 0.202829 Eh
Sum of electronic and zero-point Energies -1000.511832 Eh
Sum of electronic and thermal Energies -1000.499853 Eh
Sum of electronic and thermal Enthalpies -1000.498909 Eh
Sum of electronic and thermal Free Energies -1000.549454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0424 0.5649 -0.7700 1.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9500 -88.6304 -89.6719 -9.1848 -0.7279 -1.0623

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