GENERAL INFO

Title: 000280403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO
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: -961.456006622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1124 2.5890 1.0883 4.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0982 -85.0415 -82.7367 -2.8810 -6.6571 2.0260

JOB |

Energies

Energy Value Units
SCF Done: -961.455960524 Eh
Zero-point correction 0.208705 Eh
Thermal correction to Energy 0.221703 Eh
Thermal correction to Enthalpy 0.222648 Eh
Thermal correction to Gibbs Free Energy 0.167685 Eh
Sum of electronic and zero-point Energies -961.247256 Eh
Sum of electronic and thermal Energies -961.234257 Eh
Sum of electronic and thermal Enthalpies -961.233313 Eh
Sum of electronic and thermal Free Energies -961.288275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5018 2.2588 0.4622 4.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7014 -80.2166 -84.6094 4.4197 -3.9995 -3.1517

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