GENERAL INFO

Title: 000297267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2
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: -581.529331366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1631 -0.0006 -1.0709 1.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5484 -85.8429 -91.6125 0.0118 0.9723 -0.0857

JOB |

Energies

Energy Value Units
SCF Done: -581.529337936 Eh
Zero-point correction 0.365144 Eh
Thermal correction to Energy 0.381984 Eh
Thermal correction to Enthalpy 0.382929 Eh
Thermal correction to Gibbs Free Energy 0.320120 Eh
Sum of electronic and zero-point Energies -581.164194 Eh
Sum of electronic and thermal Energies -581.147353 Eh
Sum of electronic and thermal Enthalpies -581.146409 Eh
Sum of electronic and thermal Free Energies -581.209218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 0.0149 -1.0634 1.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4442 -85.8458 -91.6142 0.0265 -0.9535 0.1521

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