GENERAL INFO

Title: 000258673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.390036321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3241 1.2930 -0.7578 1.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3898 -103.6675 -96.7453 11.5742 -8.3693 1.4046

JOB |

Energies

Energy Value Units
SCF Done: -730.390016733 Eh
Zero-point correction 0.337532 Eh
Thermal correction to Energy 0.354708 Eh
Thermal correction to Enthalpy 0.355652 Eh
Thermal correction to Gibbs Free Energy 0.291265 Eh
Sum of electronic and zero-point Energies -730.052485 Eh
Sum of electronic and thermal Energies -730.035309 Eh
Sum of electronic and thermal Enthalpies -730.034365 Eh
Sum of electronic and thermal Free Energies -730.098752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2915 0.9860 1.1646 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0780 -101.9773 -99.2500 -7.9227 -12.1665 -3.2885

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