GENERAL INFO

Title: 000102762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -861.913837448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1063 0.5753 -3.5220 3.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9257 -71.2589 -70.5013 -1.5461 10.9184 3.6072

JOB |

Energies

Energy Value Units
SCF Done: -861.913841710 Eh
Zero-point correction 0.142714 Eh
Thermal correction to Energy 0.153168 Eh
Thermal correction to Enthalpy 0.154112 Eh
Thermal correction to Gibbs Free Energy 0.105399 Eh
Sum of electronic and zero-point Energies -861.771128 Eh
Sum of electronic and thermal Energies -861.760674 Eh
Sum of electronic and thermal Enthalpies -861.759730 Eh
Sum of electronic and thermal Free Energies -861.808443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 3.5114 0.6358 3.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9874 -69.3070 -71.9854 -11.7480 -3.2438 -5.0151

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