GENERAL INFO

Title: 000276382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2
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: -501.761344578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4669 0.7125 -0.3917 0.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3137 -74.9353 -76.4250 9.2944 11.0692 -5.1920

JOB |

Energies

Energy Value Units
SCF Done: -501.761290459 Eh
Zero-point correction 0.285045 Eh
Thermal correction to Energy 0.299383 Eh
Thermal correction to Enthalpy 0.300327 Eh
Thermal correction to Gibbs Free Energy 0.241614 Eh
Sum of electronic and zero-point Energies -501.476245 Eh
Sum of electronic and thermal Energies -501.461907 Eh
Sum of electronic and thermal Enthalpies -501.460963 Eh
Sum of electronic and thermal Free Energies -501.519677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4646 -0.7607 0.2904 0.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8013 -73.8065 -78.0979 -7.6642 -11.9280 -5.0416

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