GENERAL INFO

Title: 000077062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -504.230060105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3661 -0.1080 0.4186 0.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9030 -75.8876 -80.2076 1.7457 0.0717 -6.1616

JOB |

Energies

Energy Value Units
SCF Done: -504.230049248 Eh
Zero-point correction 0.329737 Eh
Thermal correction to Energy 0.346589 Eh
Thermal correction to Enthalpy 0.347533 Eh
Thermal correction to Gibbs Free Energy 0.283287 Eh
Sum of electronic and zero-point Energies -503.900313 Eh
Sum of electronic and thermal Energies -503.883460 Eh
Sum of electronic and thermal Enthalpies -503.882516 Eh
Sum of electronic and thermal Free Energies -503.946762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3634 0.1105 -0.4203 0.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9096 -75.8219 -80.2525 -1.7067 -0.0545 -6.1520

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