GENERAL INFO

Title: 000145190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79511
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: -501.818262829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 0.5424 0.1774 0.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6507 -77.9969 -74.0256 0.0095 0.0211 -0.6408

JOB |

Energies

Energy Value Units
SCF Done: -501.818215390 Eh
Zero-point correction 0.290947 Eh
Thermal correction to Energy 0.302330 Eh
Thermal correction to Enthalpy 0.303275 Eh
Thermal correction to Gibbs Free Energy 0.254306 Eh
Sum of electronic and zero-point Energies -501.527268 Eh
Sum of electronic and thermal Energies -501.515885 Eh
Sum of electronic and thermal Enthalpies -501.514941 Eh
Sum of electronic and thermal Free Energies -501.563909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 -0.5375 -0.1908 0.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6537 -77.9726 -74.0658 -0.0491 -0.0369 -0.7526

Report data Creative Commons License
This HTML file Creative Commons License