GENERAL INFO

Title: 000044908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28504
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: -504.251484313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 -0.1546 0.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1745 -80.5842 -75.2626 -0.4201 -0.0288 0.0675

JOB |

Energies

Energy Value Units
SCF Done: -504.251481395 Eh
Zero-point correction 0.329890 Eh
Thermal correction to Energy 0.346518 Eh
Thermal correction to Enthalpy 0.347462 Eh
Thermal correction to Gibbs Free Energy 0.284552 Eh
Sum of electronic and zero-point Energies -503.921591 Eh
Sum of electronic and thermal Energies -503.904963 Eh
Sum of electronic and thermal Enthalpies -503.904019 Eh
Sum of electronic and thermal Free Energies -503.966929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1546 0.0022 0.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1675 -75.2729 -80.5922 0.0079 -0.1581 0.0357

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