GENERAL INFO

Title: 000070538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47027
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: -576.765053693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4085 0.5213 -0.2616 1.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6711 -80.7007 -86.1580 -3.7501 1.8549 1.8811

JOB |

Energies

Energy Value Units
SCF Done: -576.765027149 Eh
Zero-point correction 0.277583 Eh
Thermal correction to Energy 0.291117 Eh
Thermal correction to Enthalpy 0.292061 Eh
Thermal correction to Gibbs Free Energy 0.238087 Eh
Sum of electronic and zero-point Energies -576.487444 Eh
Sum of electronic and thermal Energies -576.473910 Eh
Sum of electronic and thermal Enthalpies -576.472966 Eh
Sum of electronic and thermal Free Energies -576.526940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4423 0.4003 -0.2894 1.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5170 -80.8175 -86.5611 -3.3930 1.9780 1.4784

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