GENERAL INFO

Title: 000267878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO
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: -1089.27649538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6291 -0.7065 0.0001 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6727 -78.0313 -103.9166 -4.0781 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1089.27648224 Eh
Zero-point correction 0.172536 Eh
Thermal correction to Energy 0.184861 Eh
Thermal correction to Enthalpy 0.185805 Eh
Thermal correction to Gibbs Free Energy 0.133678 Eh
Sum of electronic and zero-point Energies -1089.103946 Eh
Sum of electronic and thermal Energies -1089.091622 Eh
Sum of electronic and thermal Enthalpies -1089.090677 Eh
Sum of electronic and thermal Free Energies -1089.142804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6455 -0.6430 0.0001 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9274 -77.7490 -103.9167 -3.1402 -0.0002 -0.0001

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