GENERAL INFO

Title: 000292414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181136
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: -1149.12077134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0269 0.8359 -0.4723 8.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2026 -110.4547 -108.9175 -1.3180 -0.0640 -7.9898

JOB |

Energies

Energy Value Units
SCF Done: -1149.12076226 Eh
Zero-point correction 0.260756 Eh
Thermal correction to Energy 0.277801 Eh
Thermal correction to Enthalpy 0.278745 Eh
Thermal correction to Gibbs Free Energy 0.214084 Eh
Sum of electronic and zero-point Energies -1148.860006 Eh
Sum of electronic and thermal Energies -1148.842962 Eh
Sum of electronic and thermal Enthalpies -1148.842017 Eh
Sum of electronic and thermal Free Energies -1148.906679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0361 -0.8819 -0.0638 8.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7813 -101.7618 -117.5679 0.7551 1.2662 -1.1949

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