GENERAL INFO

Title: 000141219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73531
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: -501.826820923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6491 -2.2541 2.6731 4.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3618 -83.6064 -77.7864 -8.9953 2.7958 5.4835

JOB |

Energies

Energy Value Units
SCF Done: -501.826701798 Eh
Zero-point correction 0.282387 Eh
Thermal correction to Energy 0.298044 Eh
Thermal correction to Enthalpy 0.298988 Eh
Thermal correction to Gibbs Free Energy 0.238321 Eh
Sum of electronic and zero-point Energies -501.544315 Eh
Sum of electronic and thermal Energies -501.528658 Eh
Sum of electronic and thermal Enthalpies -501.527714 Eh
Sum of electronic and thermal Free Energies -501.588380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6714 -2.4730 -2.4482 4.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6730 -85.7741 -77.1648 9.5272 2.2945 -5.1897

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