GENERAL INFO

Title: 000028518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22996
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: -460.236833463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 -0.1332 0.0932 0.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0169 -71.1470 -67.4793 -3.6552 0.8825 -0.9349

JOB |

Energies

Energy Value Units
SCF Done: -460.236825825 Eh
Zero-point correction 0.211146 Eh
Thermal correction to Energy 0.223676 Eh
Thermal correction to Enthalpy 0.224620 Eh
Thermal correction to Gibbs Free Energy 0.171963 Eh
Sum of electronic and zero-point Energies -460.025680 Eh
Sum of electronic and thermal Energies -460.013150 Eh
Sum of electronic and thermal Enthalpies -460.012206 Eh
Sum of electronic and thermal Free Energies -460.064863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0194 -0.1351 0.0901 0.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9403 -71.1782 -67.5284 -3.5318 0.8094 -1.0090

Report data Creative Commons License
This HTML file Creative Commons License