GENERAL INFO

Title: 000250994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O
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: -1108.96812919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1914 1.9485 -0.5988 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1708 -101.5631 -104.5987 -1.1116 -5.1438 -10.0574

JOB |

Energies

Energy Value Units
SCF Done: -1108.96805543 Eh
Zero-point correction 0.228232 Eh
Thermal correction to Energy 0.243445 Eh
Thermal correction to Enthalpy 0.244390 Eh
Thermal correction to Gibbs Free Energy 0.182872 Eh
Sum of electronic and zero-point Energies -1108.739824 Eh
Sum of electronic and thermal Energies -1108.724610 Eh
Sum of electronic and thermal Enthalpies -1108.723666 Eh
Sum of electronic and thermal Free Energies -1108.785183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3538 -1.8478 -0.8076 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1767 -103.6420 -102.2005 -4.0161 5.7624 9.5380

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