GENERAL INFO

Title: 000255598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156402
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: -614.811048154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 0.0017 -0.4892 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2213 -92.0436 -89.3018 0.0071 -1.4854 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -614.811046478 Eh
Zero-point correction 0.284998 Eh
Thermal correction to Energy 0.297208 Eh
Thermal correction to Enthalpy 0.298152 Eh
Thermal correction to Gibbs Free Energy 0.246598 Eh
Sum of electronic and zero-point Energies -614.526048 Eh
Sum of electronic and thermal Energies -614.513839 Eh
Sum of electronic and thermal Enthalpies -614.512895 Eh
Sum of electronic and thermal Free Energies -614.564449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6124 -0.0016 0.5160 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4315 -92.0434 -89.3627 -0.0076 1.3344 0.0045

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