GENERAL INFO

Title: 000257917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2
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: -690.928598985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 1.5939 0.3330 1.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5952 -96.6096 -96.6171 0.9726 -2.4958 -0.5023

JOB |

Energies

Energy Value Units
SCF Done: -690.928607808 Eh
Zero-point correction 0.291299 Eh
Thermal correction to Energy 0.307646 Eh
Thermal correction to Enthalpy 0.308590 Eh
Thermal correction to Gibbs Free Energy 0.245069 Eh
Sum of electronic and zero-point Energies -690.637309 Eh
Sum of electronic and thermal Energies -690.620962 Eh
Sum of electronic and thermal Enthalpies -690.620018 Eh
Sum of electronic and thermal Free Energies -690.683539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0688 1.4986 0.6327 1.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6934 -96.1264 -96.8002 1.3657 -2.2663 -0.4906

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