GENERAL INFO

Title: 000281644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO
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: -1205.91544469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6925 -1.8787 -0.1394 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8106 -110.4415 -122.7358 -0.4417 1.4426 0.5942

JOB |

Energies

Energy Value Units
SCF Done: -1205.91548675 Eh
Zero-point correction 0.236588 Eh
Thermal correction to Energy 0.251987 Eh
Thermal correction to Enthalpy 0.252932 Eh
Thermal correction to Gibbs Free Energy 0.192168 Eh
Sum of electronic and zero-point Energies -1205.678899 Eh
Sum of electronic and thermal Energies -1205.663499 Eh
Sum of electronic and thermal Enthalpies -1205.662555 Eh
Sum of electronic and thermal Free Energies -1205.723319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5545 1.9295 -0.0167 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2044 -110.5260 -122.8737 -1.0297 0.0235 0.1212

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