GENERAL INFO

Title: 000290927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182295
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: -576.733427406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6532 -0.5781 1.4288 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6597 -80.3232 -88.1097 2.0028 6.6221 -2.0109

JOB |

Energies

Energy Value Units
SCF Done: -576.733439750 Eh
Zero-point correction 0.273935 Eh
Thermal correction to Energy 0.289033 Eh
Thermal correction to Enthalpy 0.289977 Eh
Thermal correction to Gibbs Free Energy 0.229808 Eh
Sum of electronic and zero-point Energies -576.459505 Eh
Sum of electronic and thermal Energies -576.444407 Eh
Sum of electronic and thermal Enthalpies -576.443463 Eh
Sum of electronic and thermal Free Energies -576.503632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6482 1.0775 1.1051 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8422 -80.0214 -88.4623 -0.3797 -6.5597 -1.0994

Report data Creative Commons License
This HTML file Creative Commons License