GENERAL INFO

Title: 000186669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -500.664329829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6205 -1.6889 0.9878 5.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1164 -73.2246 -74.2007 8.2769 -1.0012 3.4653

JOB |

Energies

Energy Value Units
SCF Done: -500.664349582 Eh
Zero-point correction 0.264517 Eh
Thermal correction to Energy 0.278149 Eh
Thermal correction to Enthalpy 0.279093 Eh
Thermal correction to Gibbs Free Energy 0.221766 Eh
Sum of electronic and zero-point Energies -500.399832 Eh
Sum of electronic and thermal Energies -500.386200 Eh
Sum of electronic and thermal Enthalpies -500.385256 Eh
Sum of electronic and thermal Free Energies -500.442583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6126 0.1018 1.9725 5.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4453 -70.6703 -76.8810 3.6700 8.1451 1.7949

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