GENERAL INFO

Title: 000231486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.78002533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2888 -1.3851 0.3795 1.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0485 -110.6157 -104.6540 5.2317 1.4654 -3.0357

JOB |

Energies

Energy Value Units
SCF Done: -1129.78004184 Eh
Zero-point correction 0.222471 Eh
Thermal correction to Energy 0.237487 Eh
Thermal correction to Enthalpy 0.238432 Eh
Thermal correction to Gibbs Free Energy 0.178775 Eh
Sum of electronic and zero-point Energies -1129.557571 Eh
Sum of electronic and thermal Energies -1129.542554 Eh
Sum of electronic and thermal Enthalpies -1129.541610 Eh
Sum of electronic and thermal Free Energies -1129.601266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1612 1.3859 0.4462 1.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5750 -105.3901 -109.8972 -5.9028 -2.9055 -4.0127

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