GENERAL INFO

Title: 000145028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2
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: -614.842662848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2744 -2.2687 0.0000 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1921 -85.3994 -92.2060 11.7655 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -614.842693761 Eh
Zero-point correction 0.288542 Eh
Thermal correction to Energy 0.299937 Eh
Thermal correction to Enthalpy 0.300881 Eh
Thermal correction to Gibbs Free Energy 0.250482 Eh
Sum of electronic and zero-point Energies -614.554152 Eh
Sum of electronic and thermal Energies -614.542757 Eh
Sum of electronic and thermal Enthalpies -614.541812 Eh
Sum of electronic and thermal Free Energies -614.592212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2443 -2.2853 0.0000 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0370 -85.7533 -92.2059 12.0202 -0.0002 0.0001

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