GENERAL INFO

Title: 000170437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102408
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: -900.001806674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0295 -3.2046 -0.0003 4.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3996 -73.0961 -80.1144 0.2039 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -900.001813364 Eh
Zero-point correction 0.150668 Eh
Thermal correction to Energy 0.160441 Eh
Thermal correction to Enthalpy 0.161385 Eh
Thermal correction to Gibbs Free Energy 0.115234 Eh
Sum of electronic and zero-point Energies -899.851145 Eh
Sum of electronic and thermal Energies -899.841373 Eh
Sum of electronic and thermal Enthalpies -899.840428 Eh
Sum of electronic and thermal Free Energies -899.886579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2316 3.0004 0.0003 4.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9325 -73.3032 -80.1139 0.8485 0.0004 0.0002

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