GENERAL INFO

Title: 000220672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2
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: -346.047459649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6079 -1.2147 -1.5583 2.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6748 -51.4333 -51.0997 -2.0116 0.3921 -0.6672

JOB |

Energies

Energy Value Units
SCF Done: -346.047441037 Eh
Zero-point correction 0.198527 Eh
Thermal correction to Energy 0.207258 Eh
Thermal correction to Enthalpy 0.208202 Eh
Thermal correction to Gibbs Free Energy 0.166043 Eh
Sum of electronic and zero-point Energies -345.848914 Eh
Sum of electronic and thermal Energies -345.840183 Eh
Sum of electronic and thermal Enthalpies -345.839239 Eh
Sum of electronic and thermal Free Energies -345.881398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5764 1.2313 1.5573 2.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6185 -51.5380 -51.1699 1.9877 -0.3989 -0.7242

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