GENERAL INFO

Title: 000270303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2
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: -692.149113500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4348 0.3943 1.3968 1.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8703 -104.9499 -91.8359 -0.5525 -6.4046 4.4358

JOB |

Energies

Energy Value Units
SCF Done: -692.149081299 Eh
Zero-point correction 0.319353 Eh
Thermal correction to Energy 0.334367 Eh
Thermal correction to Enthalpy 0.335311 Eh
Thermal correction to Gibbs Free Energy 0.276715 Eh
Sum of electronic and zero-point Energies -691.829728 Eh
Sum of electronic and thermal Energies -691.814714 Eh
Sum of electronic and thermal Enthalpies -691.813770 Eh
Sum of electronic and thermal Free Energies -691.872366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4783 -1.1632 0.8449 1.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4960 -95.5227 -100.7373 6.0181 -2.3978 -7.6350

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