GENERAL INFO

Title: 000217065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O
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: -768.469845209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4081 0.0554 4.7794 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4622 -112.1457 -111.0521 0.1326 -3.8827 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -768.469844331 Eh
Zero-point correction 0.339952 Eh
Thermal correction to Energy 0.359537 Eh
Thermal correction to Enthalpy 0.360481 Eh
Thermal correction to Gibbs Free Energy 0.289497 Eh
Sum of electronic and zero-point Energies -768.129892 Eh
Sum of electronic and thermal Energies -768.110307 Eh
Sum of electronic and thermal Enthalpies -768.109363 Eh
Sum of electronic and thermal Free Energies -768.180347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4630 0.0239 -4.7747 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5893 -112.1468 -111.4247 0.0331 -2.5365 -0.0013

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