GENERAL INFO

Title: 000264963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN
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: -1092.64659104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8463 -0.0001 -0.4297 2.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3510 -91.0241 -111.2274 -0.0227 4.4416 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -1092.64657909 Eh
Zero-point correction 0.222895 Eh
Thermal correction to Energy 0.237990 Eh
Thermal correction to Enthalpy 0.238934 Eh
Thermal correction to Gibbs Free Energy 0.176805 Eh
Sum of electronic and zero-point Energies -1092.423684 Eh
Sum of electronic and thermal Energies -1092.408589 Eh
Sum of electronic and thermal Enthalpies -1092.407645 Eh
Sum of electronic and thermal Free Energies -1092.469774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8517 0.0001 -0.3921 2.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7946 -91.0241 -111.1349 -0.0011 -3.9694 -0.0008

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