GENERAL INFO

Title: 000238332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145613
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: -576.776509513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2605 1.0741 -1.5863 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7273 -84.3376 -86.4934 2.9033 -3.0858 -2.3331

JOB |

Energies

Energy Value Units
SCF Done: -576.776496066 Eh
Zero-point correction 0.279016 Eh
Thermal correction to Energy 0.292087 Eh
Thermal correction to Enthalpy 0.293031 Eh
Thermal correction to Gibbs Free Energy 0.236724 Eh
Sum of electronic and zero-point Energies -576.497480 Eh
Sum of electronic and thermal Energies -576.484409 Eh
Sum of electronic and thermal Enthalpies -576.483465 Eh
Sum of electronic and thermal Free Energies -576.539772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2383 0.9735 -1.6533 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7234 -84.6729 -86.3921 2.8332 -3.4533 -2.3629

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