GENERAL INFO

Title: 000295040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185787
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: -1224.32856770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7893 4.5960 0.0844 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5821 -101.7271 -125.3768 4.4889 0.1814 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -1224.32854695 Eh
Zero-point correction 0.265870 Eh
Thermal correction to Energy 0.283273 Eh
Thermal correction to Enthalpy 0.284217 Eh
Thermal correction to Gibbs Free Energy 0.218900 Eh
Sum of electronic and zero-point Energies -1224.062677 Eh
Sum of electronic and thermal Energies -1224.045274 Eh
Sum of electronic and thermal Enthalpies -1224.044330 Eh
Sum of electronic and thermal Free Energies -1224.109647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8830 4.5386 0.0171 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4372 -101.1642 -125.3719 -1.9474 -0.0361 0.0694

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