GENERAL INFO

Title: 000272425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN
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: -899.978376443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0951 0.0000 0.0001 1.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3175 -64.7937 -83.3378 -0.0001 -0.0015 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -899.978376437 Eh
Zero-point correction 0.150719 Eh
Thermal correction to Energy 0.159591 Eh
Thermal correction to Enthalpy 0.160535 Eh
Thermal correction to Gibbs Free Energy 0.115951 Eh
Sum of electronic and zero-point Energies -899.827658 Eh
Sum of electronic and thermal Energies -899.818786 Eh
Sum of electronic and thermal Enthalpies -899.817842 Eh
Sum of electronic and thermal Free Energies -899.862425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0951 0.0000 -0.0001 1.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2831 -64.7937 -83.3378 0.0000 -0.0016 0.0008

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