GENERAL INFO

Title: 000258389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161083
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: -768.492946922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2046 -5.1674 -1.7256 6.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9619 -118.3342 -113.8934 1.0117 3.3850 -4.4898

JOB |

Energies

Energy Value Units
SCF Done: -768.492924075 Eh
Zero-point correction 0.340437 Eh
Thermal correction to Energy 0.360231 Eh
Thermal correction to Enthalpy 0.361175 Eh
Thermal correction to Gibbs Free Energy 0.292562 Eh
Sum of electronic and zero-point Energies -768.152487 Eh
Sum of electronic and thermal Energies -768.132693 Eh
Sum of electronic and thermal Enthalpies -768.131749 Eh
Sum of electronic and thermal Free Energies -768.200362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4765 -5.7965 -0.4638 6.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6478 -121.1614 -111.6673 2.1320 0.8839 0.1152

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