GENERAL INFO

Title: 000142305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -463.763978443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2423 1.1868 -0.1050 1.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6753 -68.3030 -72.1681 -0.0509 1.0163 -1.3325

JOB |

Energies

Energy Value Units
SCF Done: -463.763913387 Eh
Zero-point correction 0.279949 Eh
Thermal correction to Energy 0.292986 Eh
Thermal correction to Enthalpy 0.293930 Eh
Thermal correction to Gibbs Free Energy 0.241671 Eh
Sum of electronic and zero-point Energies -463.483964 Eh
Sum of electronic and thermal Energies -463.470927 Eh
Sum of electronic and thermal Enthalpies -463.469983 Eh
Sum of electronic and thermal Free Energies -463.522242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2398 1.1681 -0.2365 1.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5272 -68.5152 -72.0255 -0.1127 0.6764 -1.7276

Report data Creative Commons License
This HTML file Creative Commons License