GENERAL INFO

Title: 000143089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75880
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: -501.819441448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.1334 0.0000 1.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5171 -75.1360 -75.9936 0.0000 -2.0440 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -501.819437490 Eh
Zero-point correction 0.287067 Eh
Thermal correction to Energy 0.299687 Eh
Thermal correction to Enthalpy 0.300631 Eh
Thermal correction to Gibbs Free Energy 0.250699 Eh
Sum of electronic and zero-point Energies -501.532371 Eh
Sum of electronic and thermal Energies -501.519750 Eh
Sum of electronic and thermal Enthalpies -501.518806 Eh
Sum of electronic and thermal Free Energies -501.568738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1333 0.0000 1.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4110 -75.0968 -76.1003 0.0000 -2.0021 0.0000

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