GENERAL INFO

Title: 000144742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -693.339259555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8579 -0.0671 0.6149 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6589 -93.9369 -107.9821 -0.1636 -0.5554 -0.3419

JOB |

Energies

Energy Value Units
SCF Done: -693.339267623 Eh
Zero-point correction 0.337263 Eh
Thermal correction to Energy 0.354788 Eh
Thermal correction to Enthalpy 0.355733 Eh
Thermal correction to Gibbs Free Energy 0.293035 Eh
Sum of electronic and zero-point Energies -693.002005 Eh
Sum of electronic and thermal Energies -692.984479 Eh
Sum of electronic and thermal Enthalpies -692.983535 Eh
Sum of electronic and thermal Free Energies -693.046233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8507 0.0692 0.6471 2.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9308 -93.9393 -107.9442 -0.1406 0.3683 0.3885

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