GENERAL INFO

Title: 000143732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77726
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: -501.808088892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 0.0056 -0.0354 0.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4013 -72.7345 -78.5197 0.0010 0.5088 -0.1695

JOB |

Energies

Energy Value Units
SCF Done: -501.808115867 Eh
Zero-point correction 0.290905 Eh
Thermal correction to Energy 0.302655 Eh
Thermal correction to Enthalpy 0.303599 Eh
Thermal correction to Gibbs Free Energy 0.254223 Eh
Sum of electronic and zero-point Energies -501.517211 Eh
Sum of electronic and thermal Energies -501.505461 Eh
Sum of electronic and thermal Enthalpies -501.504517 Eh
Sum of electronic and thermal Free Energies -501.553893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 0.0068 -0.0368 0.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4173 -72.7297 -78.5147 -0.0136 0.5703 0.0208

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