GENERAL INFO

Title: 000284100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180206
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: -1129.72427485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3922 -0.7401 -0.0851 3.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4947 -110.6372 -94.3487 2.2280 -13.0911 0.3101

JOB |

Energies

Energy Value Units
SCF Done: -1129.72426837 Eh
Zero-point correction 0.220545 Eh
Thermal correction to Energy 0.235771 Eh
Thermal correction to Enthalpy 0.236715 Eh
Thermal correction to Gibbs Free Energy 0.176164 Eh
Sum of electronic and zero-point Energies -1129.503723 Eh
Sum of electronic and thermal Energies -1129.488498 Eh
Sum of electronic and thermal Enthalpies -1129.487553 Eh
Sum of electronic and thermal Free Energies -1129.548105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4142 0.0746 0.6326 3.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9041 -94.0951 -110.9095 -12.8038 2.2239 0.2329

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