GENERAL INFO

Title: 000096957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1015.33690484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0143 -1.2098 0.0075 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5707 -91.2367 -90.5044 0.8945 -0.0073 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -1015.33690477 Eh
Zero-point correction 0.188979 Eh
Thermal correction to Energy 0.200814 Eh
Thermal correction to Enthalpy 0.201758 Eh
Thermal correction to Gibbs Free Energy 0.149343 Eh
Sum of electronic and zero-point Energies -1015.147925 Eh
Sum of electronic and thermal Energies -1015.136091 Eh
Sum of electronic and thermal Enthalpies -1015.135147 Eh
Sum of electronic and thermal Free Energies -1015.187562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0141 1.2105 -0.0121 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4524 -91.3053 -90.5048 1.3996 -0.0123 0.0207

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