GENERAL INFO

Title: 000135965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70023
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: -900.004343984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0449 1.5387 0.0001 2.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3486 -69.7800 -80.1468 -6.1394 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -900.004319034 Eh
Zero-point correction 0.150213 Eh
Thermal correction to Energy 0.160170 Eh
Thermal correction to Enthalpy 0.161114 Eh
Thermal correction to Gibbs Free Energy 0.114271 Eh
Sum of electronic and zero-point Energies -899.854106 Eh
Sum of electronic and thermal Energies -899.844149 Eh
Sum of electronic and thermal Enthalpies -899.843205 Eh
Sum of electronic and thermal Free Energies -899.890048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9799 -1.6217 0.0001 2.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3314 -69.3978 -80.1465 -6.4404 0.0002 -0.0001

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