GENERAL INFO

Title: 000285228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178140
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: -582.737012738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7329 -92.5552 -90.5835 -3.0615 -8.0543 -3.7305

JOB |

Energies

Energy Value Units
SCF Done: -582.736972080 Eh
Zero-point correction 0.386061 Eh
Thermal correction to Energy 0.405614 Eh
Thermal correction to Enthalpy 0.406558 Eh
Thermal correction to Gibbs Free Energy 0.334987 Eh
Sum of electronic and zero-point Energies -582.350911 Eh
Sum of electronic and thermal Energies -582.331358 Eh
Sum of electronic and thermal Enthalpies -582.330414 Eh
Sum of electronic and thermal Free Energies -582.401985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6576 -92.1945 -91.0203 2.6165 -8.1771 3.8649

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