GENERAL INFO

Title: 000036152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -460.190957056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9446 1.0289 0.0614 1.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6473 -61.7574 -70.7870 6.7016 1.3931 -1.3421

JOB |

Energies

Energy Value Units
SCF Done: -460.190955498 Eh
Zero-point correction 0.213878 Eh
Thermal correction to Energy 0.225082 Eh
Thermal correction to Enthalpy 0.226026 Eh
Thermal correction to Gibbs Free Energy 0.175711 Eh
Sum of electronic and zero-point Energies -459.977078 Eh
Sum of electronic and thermal Energies -459.965874 Eh
Sum of electronic and thermal Enthalpies -459.964929 Eh
Sum of electronic and thermal Free Energies -460.015244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9829 0.9920 0.0647 1.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4533 -62.2294 -70.7649 6.2115 1.4333 -1.3587

Report data Creative Commons License
This HTML file Creative Commons License