GENERAL INFO

Title: 000295061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.32885621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0836 -2.7840 0.0014 4.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6438 -108.6006 -125.4686 9.8328 0.0132 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1224.32877249 Eh
Zero-point correction 0.265925 Eh
Thermal correction to Energy 0.284147 Eh
Thermal correction to Enthalpy 0.285091 Eh
Thermal correction to Gibbs Free Energy 0.217533 Eh
Sum of electronic and zero-point Energies -1224.062848 Eh
Sum of electronic and thermal Energies -1224.044626 Eh
Sum of electronic and thermal Enthalpies -1224.043681 Eh
Sum of electronic and thermal Free Energies -1224.111239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9574 -2.9178 -0.0024 4.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5653 -108.4519 -125.4673 -10.0359 0.0096 0.0197

Report data Creative Commons License
This HTML file Creative Commons License