GENERAL INFO

Title: 000228365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142400
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: -576.748802924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3572 -0.2560 -0.4181 1.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7886 -83.9428 -83.3273 -3.0886 3.0944 -1.9420

JOB |

Energies

Energy Value Units
SCF Done: -576.748831435 Eh
Zero-point correction 0.279029 Eh
Thermal correction to Energy 0.291930 Eh
Thermal correction to Enthalpy 0.292874 Eh
Thermal correction to Gibbs Free Energy 0.238719 Eh
Sum of electronic and zero-point Energies -576.469802 Eh
Sum of electronic and thermal Energies -576.456902 Eh
Sum of electronic and thermal Enthalpies -576.455958 Eh
Sum of electronic and thermal Free Energies -576.510113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3798 0.2427 -0.3466 1.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5358 -83.6582 -84.1587 -3.4220 -2.1973 1.6211

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