GENERAL INFO

Title: 000137772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70735
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: -501.816230276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0588 -0.0199 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6556 -79.0369 -74.5490 0.0002 0.0013 0.0434

JOB |

Energies

Energy Value Units
SCF Done: -501.816229467 Eh
Zero-point correction 0.285130 Eh
Thermal correction to Energy 0.298239 Eh
Thermal correction to Enthalpy 0.299183 Eh
Thermal correction to Gibbs Free Energy 0.246967 Eh
Sum of electronic and zero-point Energies -501.531100 Eh
Sum of electronic and thermal Energies -501.517991 Eh
Sum of electronic and thermal Enthalpies -501.517047 Eh
Sum of electronic and thermal Free Energies -501.569263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0589 0.0027 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6556 -79.1300 -74.5486 0.0000 -0.0013 0.0057

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