GENERAL INFO

Title: 000079212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -576.762538589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8172 -0.2588 0.0623 0.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8303 -79.5616 -87.0091 -4.8285 -3.8354 -1.3032

JOB |

Energies

Energy Value Units
SCF Done: -576.762542631 Eh
Zero-point correction 0.278549 Eh
Thermal correction to Energy 0.291648 Eh
Thermal correction to Enthalpy 0.292592 Eh
Thermal correction to Gibbs Free Energy 0.238676 Eh
Sum of electronic and zero-point Energies -576.483994 Eh
Sum of electronic and thermal Energies -576.470894 Eh
Sum of electronic and thermal Enthalpies -576.469950 Eh
Sum of electronic and thermal Free Energies -576.523867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 0.3107 -0.0454 0.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3859 -80.0746 -87.1646 4.6692 3.8657 -1.3343

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