GENERAL INFO

Title: 000014570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9217
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: -977.302298725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5253 -1.6560 -0.0257 3.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6207 -76.4359 -93.3802 -3.4210 -2.4049 0.1841

JOB |

Energies

Energy Value Units
SCF Done: -977.302279910 Eh
Zero-point correction 0.185134 Eh
Thermal correction to Energy 0.196798 Eh
Thermal correction to Enthalpy 0.197742 Eh
Thermal correction to Gibbs Free Energy 0.146070 Eh
Sum of electronic and zero-point Energies -977.117146 Eh
Sum of electronic and thermal Energies -977.105482 Eh
Sum of electronic and thermal Enthalpies -977.104538 Eh
Sum of electronic and thermal Free Energies -977.156210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5862 1.5588 0.0261 3.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4285 -76.0184 -93.4013 1.7814 2.3700 0.1663

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