GENERAL INFO

Title: 000278860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2
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: -1108.72316513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4703 -0.8275 1.1087 1.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6122 -107.6785 -103.8560 2.7532 -2.7689 -5.7194

JOB |

Energies

Energy Value Units
SCF Done: -1108.72319053 Eh
Zero-point correction 0.213196 Eh
Thermal correction to Energy 0.227116 Eh
Thermal correction to Enthalpy 0.228060 Eh
Thermal correction to Gibbs Free Energy 0.171312 Eh
Sum of electronic and zero-point Energies -1108.509995 Eh
Sum of electronic and thermal Energies -1108.496074 Eh
Sum of electronic and thermal Enthalpies -1108.495130 Eh
Sum of electronic and thermal Free Energies -1108.551878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5500 1.3538 0.0034 1.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2549 -99.9995 -111.8012 -5.2748 -0.0043 -0.0007

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