GENERAL INFO

Title: 000258214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2
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: -576.760686398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4396 -0.1942 -0.3664 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7413 -77.3573 -91.0366 0.5485 2.5424 -2.1858

JOB |

Energies

Energy Value Units
SCF Done: -576.760674628 Eh
Zero-point correction 0.278307 Eh
Thermal correction to Energy 0.290789 Eh
Thermal correction to Enthalpy 0.291734 Eh
Thermal correction to Gibbs Free Energy 0.239304 Eh
Sum of electronic and zero-point Energies -576.482368 Eh
Sum of electronic and thermal Energies -576.469885 Eh
Sum of electronic and thermal Enthalpies -576.468941 Eh
Sum of electronic and thermal Free Energies -576.521371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4432 0.1664 0.3617 2.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6342 -77.0343 -91.4145 -0.1948 -2.3967 -0.5523

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