GENERAL INFO

Title: 000213766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2
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: -1034.96848560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9010 -1.5643 -2.0804 6.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2594 -93.1546 -94.2837 -2.1558 -1.9663 -3.6202

JOB |

Energies

Energy Value Units
SCF Done: -1034.96850954 Eh
Zero-point correction 0.244211 Eh
Thermal correction to Energy 0.259372 Eh
Thermal correction to Enthalpy 0.260316 Eh
Thermal correction to Gibbs Free Energy 0.200554 Eh
Sum of electronic and zero-point Energies -1034.724299 Eh
Sum of electronic and thermal Energies -1034.709138 Eh
Sum of electronic and thermal Enthalpies -1034.708194 Eh
Sum of electronic and thermal Free Energies -1034.767956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0694 0.6167 2.0916 6.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3096 -90.4609 -97.6020 -0.4583 -3.5864 -1.7484

Report data Creative Commons License
This HTML file Creative Commons License