GENERAL INFO

Title: 000240755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3
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: -1163.92268188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2492 2.2352 2.3500 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4966 -117.4841 -103.5742 10.2117 2.4921 -1.1541

JOB |

Energies

Energy Value Units
SCF Done: -1163.92268432 Eh
Zero-point correction 0.228033 Eh
Thermal correction to Energy 0.242968 Eh
Thermal correction to Enthalpy 0.243912 Eh
Thermal correction to Gibbs Free Energy 0.183647 Eh
Sum of electronic and zero-point Energies -1163.694651 Eh
Sum of electronic and thermal Energies -1163.679716 Eh
Sum of electronic and thermal Enthalpies -1163.678772 Eh
Sum of electronic and thermal Free Energies -1163.739037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5230 -2.3090 -1.8243 4.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0951 -117.6757 -104.4277 -10.6768 -5.1063 -2.3237

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