GENERAL INFO

Title: 000295235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185616
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: -1129.77992815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9440 5.7909 0.0608 6.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8753 -103.7395 -110.3734 8.2655 -0.2629 -2.7236

JOB |

Energies

Energy Value Units
SCF Done: -1129.77995565 Eh
Zero-point correction 0.222456 Eh
Thermal correction to Energy 0.237450 Eh
Thermal correction to Enthalpy 0.238394 Eh
Thermal correction to Gibbs Free Energy 0.178711 Eh
Sum of electronic and zero-point Energies -1129.557500 Eh
Sum of electronic and thermal Energies -1129.542506 Eh
Sum of electronic and thermal Enthalpies -1129.541562 Eh
Sum of electronic and thermal Free Energies -1129.601245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5292 5.4422 0.3580 6.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1797 -100.2729 -110.6183 6.6635 0.1044 -2.5553

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