GENERAL INFO

Title: 000019615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1033.77885799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8737 3.2662 0.6234 5.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0294 -82.1615 -100.8018 7.6592 -2.8855 -0.6140

JOB |

Energies

Energy Value Units
SCF Done: -1033.77891998 Eh
Zero-point correction 0.224833 Eh
Thermal correction to Energy 0.237721 Eh
Thermal correction to Enthalpy 0.238665 Eh
Thermal correction to Gibbs Free Energy 0.185626 Eh
Sum of electronic and zero-point Energies -1033.554087 Eh
Sum of electronic and thermal Energies -1033.541199 Eh
Sum of electronic and thermal Enthalpies -1033.540254 Eh
Sum of electronic and thermal Free Energies -1033.593294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1520 2.8864 0.6983 5.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4271 -79.8836 -100.8312 4.8661 -2.7861 -0.4569

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