GENERAL INFO

Title: 000068279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40551
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: -501.827567904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0960 0.0000 1.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9172 -75.8050 -74.6384 0.0000 0.9583 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -501.827464206 Eh
Zero-point correction 0.290530 Eh
Thermal correction to Energy 0.302142 Eh
Thermal correction to Enthalpy 0.303086 Eh
Thermal correction to Gibbs Free Energy 0.253382 Eh
Sum of electronic and zero-point Energies -501.536935 Eh
Sum of electronic and thermal Energies -501.525323 Eh
Sum of electronic and thermal Enthalpies -501.524378 Eh
Sum of electronic and thermal Free Energies -501.574082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0960 1.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8250 -74.7324 -75.6871 0.8658 0.0000 0.0000

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