GENERAL INFO

Title: 000092950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -464.989301679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8672 0.5018 1.0836 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9736 -74.5693 -71.9122 -3.0034 2.8895 -3.0417

JOB |

Energies

Energy Value Units
SCF Done: -464.989282762 Eh
Zero-point correction 0.301955 Eh
Thermal correction to Energy 0.317130 Eh
Thermal correction to Enthalpy 0.318074 Eh
Thermal correction to Gibbs Free Energy 0.260571 Eh
Sum of electronic and zero-point Energies -464.687328 Eh
Sum of electronic and thermal Energies -464.672153 Eh
Sum of electronic and thermal Enthalpies -464.671208 Eh
Sum of electronic and thermal Free Energies -464.728711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8796 0.7180 -0.9431 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9256 -74.9562 -70.6630 3.1684 3.5342 3.0280

Report data Creative Commons License
This HTML file Creative Commons License