GENERAL INFO

Title: 000152988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.445039776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7237 0.6921 0.0407 1.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3260 -66.2294 -76.5277 3.0620 1.1136 1.3696

JOB |

Energies

Energy Value Units
SCF Done: -499.445055343 Eh
Zero-point correction 0.242148 Eh
Thermal correction to Energy 0.254868 Eh
Thermal correction to Enthalpy 0.255813 Eh
Thermal correction to Gibbs Free Energy 0.202932 Eh
Sum of electronic and zero-point Energies -499.202908 Eh
Sum of electronic and thermal Energies -499.190187 Eh
Sum of electronic and thermal Enthalpies -499.189243 Eh
Sum of electronic and thermal Free Energies -499.242123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7069 0.7096 0.0349 1.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4055 -66.3920 -76.5368 3.3576 1.1566 1.2834

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