GENERAL INFO

Title: 000254367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157418
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: -1183.84974326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6510 -1.5734 -0.0040 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1474 -107.8286 -108.7199 -1.5330 2.2704 3.1788

JOB |

Energies

Energy Value Units
SCF Done: -1183.84972508 Eh
Zero-point correction 0.217296 Eh
Thermal correction to Energy 0.232235 Eh
Thermal correction to Enthalpy 0.233179 Eh
Thermal correction to Gibbs Free Energy 0.172497 Eh
Sum of electronic and zero-point Energies -1183.632429 Eh
Sum of electronic and thermal Energies -1183.617490 Eh
Sum of electronic and thermal Enthalpies -1183.616546 Eh
Sum of electronic and thermal Free Energies -1183.677228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5021 1.0665 1.5521 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0719 -105.1992 -110.8266 0.0662 -3.1861 -0.0732

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