GENERAL INFO

Title: 000077973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -900.004491261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1115 -0.0362 -0.0001 0.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0410 -79.0043 -80.1674 -0.6371 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -900.004497324 Eh
Zero-point correction 0.150336 Eh
Thermal correction to Energy 0.160273 Eh
Thermal correction to Enthalpy 0.161218 Eh
Thermal correction to Gibbs Free Energy 0.114504 Eh
Sum of electronic and zero-point Energies -899.854161 Eh
Sum of electronic and thermal Energies -899.844224 Eh
Sum of electronic and thermal Enthalpies -899.843280 Eh
Sum of electronic and thermal Free Energies -899.889994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1087 0.0441 0.0001 0.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0150 -79.0276 -80.1677 -0.6724 0.0006 -0.0002

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