GENERAL INFO

Title: 000230830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClO
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: -998.352445869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9683 1.6076 -1.0914 2.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2908 -85.2285 -90.9776 20.1181 -1.4355 2.3954

JOB |

Energies

Energy Value Units
SCF Done: -998.352426467 Eh
Zero-point correction 0.194964 Eh
Thermal correction to Energy 0.207094 Eh
Thermal correction to Enthalpy 0.208038 Eh
Thermal correction to Gibbs Free Energy 0.155509 Eh
Sum of electronic and zero-point Energies -998.157463 Eh
Sum of electronic and thermal Energies -998.145333 Eh
Sum of electronic and thermal Enthalpies -998.144388 Eh
Sum of electronic and thermal Free Energies -998.196917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0710 -1.4093 1.1716 2.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7143 -82.3351 -91.1862 -18.9004 2.7916 2.6589

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