GENERAL INFO

Title: 000256455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO
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: -1167.85267585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8777 1.2097 -0.0010 2.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1324 -110.1690 -115.8809 18.6947 -0.0168 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1167.85266261 Eh
Zero-point correction 0.228527 Eh
Thermal correction to Energy 0.243105 Eh
Thermal correction to Enthalpy 0.244050 Eh
Thermal correction to Gibbs Free Energy 0.186221 Eh
Sum of electronic and zero-point Energies -1167.624136 Eh
Sum of electronic and thermal Energies -1167.609557 Eh
Sum of electronic and thermal Enthalpies -1167.608613 Eh
Sum of electronic and thermal Free Energies -1167.666441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8468 1.2563 0.0001 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3243 -109.7828 -115.8807 18.7272 0.0004 -0.0002

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