GENERAL INFO

Title: 000113222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -801.840776097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2698 1.8817 -0.0143 1.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2829 -67.1702 -60.4353 3.7204 -0.8912 -1.3205

JOB |

Energies

Energy Value Units
SCF Done: -801.840773177 Eh
Zero-point correction 0.120511 Eh
Thermal correction to Energy 0.128959 Eh
Thermal correction to Enthalpy 0.129903 Eh
Thermal correction to Gibbs Free Energy 0.086436 Eh
Sum of electronic and zero-point Energies -801.720262 Eh
Sum of electronic and thermal Energies -801.711814 Eh
Sum of electronic and thermal Enthalpies -801.710870 Eh
Sum of electronic and thermal Free Energies -801.754337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8269 -1.7112 0.0416 1.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1619 -67.1724 -60.3905 0.9296 1.3236 -0.8765

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