GENERAL INFO

Title: 000297351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO3
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: -1149.83129652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0514 0.2182 -0.1939 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0439 -105.0941 -94.6520 2.7709 2.3404 -0.3894

JOB |

Energies

Energy Value Units
SCF Done: -1149.83127214 Eh
Zero-point correction 0.222196 Eh
Thermal correction to Energy 0.238682 Eh
Thermal correction to Enthalpy 0.239626 Eh
Thermal correction to Gibbs Free Energy 0.175587 Eh
Sum of electronic and zero-point Energies -1149.609076 Eh
Sum of electronic and thermal Energies -1149.592590 Eh
Sum of electronic and thermal Enthalpies -1149.591646 Eh
Sum of electronic and thermal Free Energies -1149.655685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 -0.2062 0.3813 3.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4084 -95.5662 -104.1344 -3.0178 -1.5421 -3.2794

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