GENERAL INFO

Title: 000152812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2
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: -1109.87691173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5807 0.8070 0.0675 0.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7558 -98.1329 -114.1461 5.5142 0.3078 0.0389

JOB |

Energies

Energy Value Units
SCF Done: -1109.87691197 Eh
Zero-point correction 0.233142 Eh
Thermal correction to Energy 0.247910 Eh
Thermal correction to Enthalpy 0.248854 Eh
Thermal correction to Gibbs Free Energy 0.189037 Eh
Sum of electronic and zero-point Energies -1109.643770 Eh
Sum of electronic and thermal Energies -1109.629002 Eh
Sum of electronic and thermal Enthalpies -1109.628058 Eh
Sum of electronic and thermal Free Energies -1109.687875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5819 -0.8061 0.0688 0.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8403 -97.8087 -114.1453 5.5474 -0.3322 -0.0759

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