GENERAL INFO

Title: 000006897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -785.840225389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1885 -1.4225 -0.0015 2.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9375 -49.3387 -65.0079 2.1869 0.0020 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -785.840244236 Eh
Zero-point correction 0.133089 Eh
Thermal correction to Energy 0.141803 Eh
Thermal correction to Enthalpy 0.142748 Eh
Thermal correction to Gibbs Free Energy 0.099807 Eh
Sum of electronic and zero-point Energies -785.707156 Eh
Sum of electronic and thermal Energies -785.698441 Eh
Sum of electronic and thermal Enthalpies -785.697497 Eh
Sum of electronic and thermal Free Energies -785.740438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0095 -1.6653 0.0015 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0037 -49.3884 -65.0084 -1.3161 0.0015 -0.0065

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