GENERAL INFO

Title: 000264895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28N2
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: -582.707843829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9584 0.5233 -0.6092 1.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1255 -91.8398 -92.0056 -0.1597 -1.9401 -1.8070

JOB |

Energies

Energy Value Units
SCF Done: -582.707872071 Eh
Zero-point correction 0.384317 Eh
Thermal correction to Energy 0.403326 Eh
Thermal correction to Enthalpy 0.404270 Eh
Thermal correction to Gibbs Free Energy 0.337048 Eh
Sum of electronic and zero-point Energies -582.323555 Eh
Sum of electronic and thermal Energies -582.304546 Eh
Sum of electronic and thermal Enthalpies -582.303602 Eh
Sum of electronic and thermal Free Energies -582.370824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0139 0.2406 -0.6916 1.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8059 -92.0410 -91.1838 1.3704 0.6096 2.4635

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