GENERAL INFO

Title: 000246532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2
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: -614.849925258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 0.6018 -0.0523 0.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1686 -79.5826 -96.8896 -7.0024 -0.5464 -1.6081

JOB |

Energies

Energy Value Units
SCF Done: -614.849947628 Eh
Zero-point correction 0.281144 Eh
Thermal correction to Energy 0.297065 Eh
Thermal correction to Enthalpy 0.298009 Eh
Thermal correction to Gibbs Free Energy 0.237847 Eh
Sum of electronic and zero-point Energies -614.568804 Eh
Sum of electronic and thermal Energies -614.552883 Eh
Sum of electronic and thermal Enthalpies -614.551939 Eh
Sum of electronic and thermal Free Energies -614.612101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 -0.5989 0.0752 0.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8294 -79.9758 -96.7458 6.7875 -0.0109 -2.3304

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