GENERAL INFO

Title: 000272556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2
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: -1070.58462083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3183 -0.7137 -0.5693 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7161 -100.4495 -94.2108 -9.4077 -8.0345 -1.4160

JOB |

Energies

Energy Value Units
SCF Done: -1070.58461904 Eh
Zero-point correction 0.205116 Eh
Thermal correction to Energy 0.218903 Eh
Thermal correction to Enthalpy 0.219847 Eh
Thermal correction to Gibbs Free Energy 0.160808 Eh
Sum of electronic and zero-point Energies -1070.379503 Eh
Sum of electronic and thermal Energies -1070.365716 Eh
Sum of electronic and thermal Enthalpies -1070.364772 Eh
Sum of electronic and thermal Free Energies -1070.423811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4202 0.5876 0.0692 2.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9468 -96.9018 -94.1477 11.4189 2.2042 2.6640

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