GENERAL INFO

Title: 000088062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 2
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: -425.733580593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0006 -0.0002 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1522 -65.8429 -65.1769 -3.1920 -6.0929 -3.5716

JOB |

Energies

Energy Value Units
SCF Done: -425.733534830 Eh
Zero-point correction 0.274443 Eh
Thermal correction to Energy 0.288386 Eh
Thermal correction to Enthalpy 0.289330 Eh
Thermal correction to Gibbs Free Energy 0.232411 Eh
Sum of electronic and zero-point Energies -425.459092 Eh
Sum of electronic and thermal Energies -425.445149 Eh
Sum of electronic and thermal Enthalpies -425.444205 Eh
Sum of electronic and thermal Free Energies -425.501124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0006 -0.0002 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0599 -65.4372 -65.6755 -2.7911 -6.2441 -3.6279

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