GENERAL INFO

Title: 000021959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1
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: -977.310386173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9610 1.9828 0.0001 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7357 -88.2051 -87.3953 9.2186 -0.0010 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -977.310394165 Eh
Zero-point correction 0.184713 Eh
Thermal correction to Energy 0.195899 Eh
Thermal correction to Enthalpy 0.196844 Eh
Thermal correction to Gibbs Free Energy 0.147186 Eh
Sum of electronic and zero-point Energies -977.125681 Eh
Sum of electronic and thermal Energies -977.114495 Eh
Sum of electronic and thermal Enthalpies -977.113551 Eh
Sum of electronic and thermal Free Energies -977.163209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8011 2.0525 -0.0029 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9154 -85.9618 -87.3962 9.9980 -0.0177 0.0229

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