GENERAL INFO

Title: 000144233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -462.571588246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1051 -0.0007 0.0723 0.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3358 -65.5691 -71.7086 -0.1272 1.4126 -0.4596

JOB |

Energies

Energy Value Units
SCF Done: -462.571622682 Eh
Zero-point correction 0.262511 Eh
Thermal correction to Energy 0.272877 Eh
Thermal correction to Enthalpy 0.273821 Eh
Thermal correction to Gibbs Free Energy 0.227565 Eh
Sum of electronic and zero-point Energies -462.309112 Eh
Sum of electronic and thermal Energies -462.298745 Eh
Sum of electronic and thermal Enthalpies -462.297801 Eh
Sum of electronic and thermal Free Energies -462.344057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1046 0.0024 0.0729 0.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3136 -65.5673 -71.7314 -0.1358 -1.3778 0.4083

Report data Creative Commons License
This HTML file Creative Commons License