GENERAL INFO

Title: 000017442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11701
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: -460.189446149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2037 -1.8648 -0.0666 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2643 -61.2995 -70.8362 -5.4684 -1.6177 -0.9219

JOB |

Energies

Energy Value Units
SCF Done: -460.189451393 Eh
Zero-point correction 0.214530 Eh
Thermal correction to Energy 0.226200 Eh
Thermal correction to Enthalpy 0.227144 Eh
Thermal correction to Gibbs Free Energy 0.176623 Eh
Sum of electronic and zero-point Energies -459.974922 Eh
Sum of electronic and thermal Energies -459.963252 Eh
Sum of electronic and thermal Enthalpies -459.962307 Eh
Sum of electronic and thermal Free Energies -460.012828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 1.8614 0.0245 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6935 -61.6607 -70.7560 5.0702 1.5785 -1.1251

Report data Creative Commons License
This HTML file Creative Commons License