GENERAL INFO

Title: 000141403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -823.816673414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4342 1.2487 -0.1941 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8591 -60.4341 -67.4108 4.6237 -0.4722 0.3896

JOB |

Energies

Energy Value Units
SCF Done: -823.816677242 Eh
Zero-point correction 0.137539 Eh
Thermal correction to Energy 0.145538 Eh
Thermal correction to Enthalpy 0.146483 Eh
Thermal correction to Gibbs Free Energy 0.104243 Eh
Sum of electronic and zero-point Energies -823.679138 Eh
Sum of electronic and thermal Energies -823.671139 Eh
Sum of electronic and thermal Enthalpies -823.670195 Eh
Sum of electronic and thermal Free Energies -823.712434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4016 -1.3064 0.2170 2.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1391 -60.3374 -67.4109 -4.8496 0.5728 0.3292

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