GENERAL INFO

Title: 000083775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55220
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: -501.828366606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2230 0.0494 2.6948 5.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1534 -73.4060 -79.5735 1.2518 11.1636 -1.4801

JOB |

Energies

Energy Value Units
SCF Done: -501.828388831 Eh
Zero-point correction 0.282848 Eh
Thermal correction to Energy 0.298489 Eh
Thermal correction to Enthalpy 0.299433 Eh
Thermal correction to Gibbs Free Energy 0.239466 Eh
Sum of electronic and zero-point Energies -501.545541 Eh
Sum of electronic and thermal Energies -501.529900 Eh
Sum of electronic and thermal Enthalpies -501.528956 Eh
Sum of electronic and thermal Free Energies -501.588923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4850 -0.7241 -2.1118 5.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9007 -73.8275 -77.0598 4.0773 8.3874 -0.2625

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