GENERAL INFO

Title: 000269164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN
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: -1053.43224070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1354 -2.6741 0.0000 4.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7338 -86.6868 -104.4663 8.4132 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1053.43223183 Eh
Zero-point correction 0.197319 Eh
Thermal correction to Energy 0.209598 Eh
Thermal correction to Enthalpy 0.210542 Eh
Thermal correction to Gibbs Free Energy 0.158108 Eh
Sum of electronic and zero-point Energies -1053.234913 Eh
Sum of electronic and thermal Energies -1053.222634 Eh
Sum of electronic and thermal Enthalpies -1053.221690 Eh
Sum of electronic and thermal Free Energies -1053.274124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1821 2.6004 0.0000 4.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7195 -86.5687 -104.4661 -7.2181 -0.0006 0.0006

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