GENERAL INFO

Title: 000264842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167072
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: -692.157399406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3399 2.8436 0.8940 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7933 -93.6282 -103.9831 -5.7515 -5.7728 2.5944

JOB |

Energies

Energy Value Units
SCF Done: -692.157401793 Eh
Zero-point correction 0.318484 Eh
Thermal correction to Energy 0.334000 Eh
Thermal correction to Enthalpy 0.334945 Eh
Thermal correction to Gibbs Free Energy 0.275015 Eh
Sum of electronic and zero-point Energies -691.838917 Eh
Sum of electronic and thermal Energies -691.823401 Eh
Sum of electronic and thermal Enthalpies -691.822457 Eh
Sum of electronic and thermal Free Energies -691.882387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3509 2.8979 0.6937 3.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8462 -93.6600 -104.0647 -6.4529 -5.7289 1.8460

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