GENERAL INFO

Title: 000092597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59880
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: -900.001129819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6749 -2.7197 0.0003 3.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5899 -72.8654 -80.1212 0.2827 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -900.001123359 Eh
Zero-point correction 0.150812 Eh
Thermal correction to Energy 0.160568 Eh
Thermal correction to Enthalpy 0.161512 Eh
Thermal correction to Gibbs Free Energy 0.115452 Eh
Sum of electronic and zero-point Energies -899.850311 Eh
Sum of electronic and thermal Energies -899.840556 Eh
Sum of electronic and thermal Enthalpies -899.839611 Eh
Sum of electronic and thermal Free Energies -899.885671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6435 2.7387 0.0003 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2396 -73.1115 -80.1211 1.3403 0.0005 0.0003

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