GENERAL INFO

Title: 000235884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O
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: -1183.83715282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3853 3.4656 -1.1498 4.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8498 -97.8160 -110.4319 -1.5125 4.4613 -5.9262

JOB |

Energies

Energy Value Units
SCF Done: -1183.83716646 Eh
Zero-point correction 0.217239 Eh
Thermal correction to Energy 0.232097 Eh
Thermal correction to Enthalpy 0.233041 Eh
Thermal correction to Gibbs Free Energy 0.173246 Eh
Sum of electronic and zero-point Energies -1183.619928 Eh
Sum of electronic and thermal Energies -1183.605070 Eh
Sum of electronic and thermal Enthalpies -1183.604125 Eh
Sum of electronic and thermal Free Energies -1183.663920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8830 2.5101 -2.0989 4.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4322 -102.3532 -106.0761 -2.3022 6.7158 -7.7598

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