GENERAL INFO

Title: 000087443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -501.823696178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9614 -3.1398 2.5706 4.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4508 -89.3972 -77.6418 -7.2634 1.2807 6.4659

JOB |

Energies

Energy Value Units
SCF Done: -501.823690429 Eh
Zero-point correction 0.283515 Eh
Thermal correction to Energy 0.299225 Eh
Thermal correction to Enthalpy 0.300169 Eh
Thermal correction to Gibbs Free Energy 0.238208 Eh
Sum of electronic and zero-point Energies -501.540175 Eh
Sum of electronic and thermal Energies -501.524465 Eh
Sum of electronic and thermal Enthalpies -501.523521 Eh
Sum of electronic and thermal Free Energies -501.585483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9383 -3.1894 2.5267 4.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3246 -90.8008 -77.5389 -7.4878 1.2459 6.7439

Report data Creative Commons License
This HTML file Creative Commons License