GENERAL INFO

Title: 000263441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162443
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: -576.747447281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5595 -0.5402 -0.7823 1.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8113 -78.7317 -88.8461 1.3516 2.6804 0.5061

JOB |

Energies

Energy Value Units
SCF Done: -576.747434483 Eh
Zero-point correction 0.272627 Eh
Thermal correction to Energy 0.288223 Eh
Thermal correction to Enthalpy 0.289167 Eh
Thermal correction to Gibbs Free Energy 0.230173 Eh
Sum of electronic and zero-point Energies -576.474807 Eh
Sum of electronic and thermal Energies -576.459212 Eh
Sum of electronic and thermal Enthalpies -576.458268 Eh
Sum of electronic and thermal Free Energies -576.517262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5623 -0.5239 0.7914 1.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9108 -78.7575 -88.7881 -1.1833 2.6937 -0.6419

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