GENERAL INFO

Title: 000292663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2
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: -1149.12150502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1517 -0.6775 -0.4375 7.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4018 -118.1507 -106.9367 8.7861 7.0172 1.0657

JOB |

Energies

Energy Value Units
SCF Done: -1149.12145799 Eh
Zero-point correction 0.260829 Eh
Thermal correction to Energy 0.277835 Eh
Thermal correction to Enthalpy 0.278780 Eh
Thermal correction to Gibbs Free Energy 0.214232 Eh
Sum of electronic and zero-point Energies -1148.860628 Eh
Sum of electronic and thermal Energies -1148.843623 Eh
Sum of electronic and thermal Enthalpies -1148.842678 Eh
Sum of electronic and thermal Free Energies -1148.907226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1713 0.2085 -0.5688 7.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3734 -106.4104 -117.4519 -9.8296 5.2461 2.9744

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