GENERAL INFO

Title: 000011998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2
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: -801.870789827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6442 1.5728 -0.0045 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5382 -53.1556 -66.1500 7.1864 0.0368 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -801.870786324 Eh
Zero-point correction 0.121159 Eh
Thermal correction to Energy 0.130330 Eh
Thermal correction to Enthalpy 0.131274 Eh
Thermal correction to Gibbs Free Energy 0.087576 Eh
Sum of electronic and zero-point Energies -801.749628 Eh
Sum of electronic and thermal Energies -801.740456 Eh
Sum of electronic and thermal Enthalpies -801.739512 Eh
Sum of electronic and thermal Free Energies -801.783210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9213 1.2184 0.0045 2.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5431 -49.5685 -66.1494 -7.7734 0.0351 -0.0179

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