GENERAL INFO

Title: 000218539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.716288213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5337 -3.9155 -0.6701 4.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6982 -106.3599 -113.3598 3.4207 -2.2105 5.5602

JOB |

Energies

Energy Value Units
SCF Done: -769.716355789 Eh
Zero-point correction 0.364791 Eh
Thermal correction to Energy 0.384845 Eh
Thermal correction to Enthalpy 0.385789 Eh
Thermal correction to Gibbs Free Energy 0.313273 Eh
Sum of electronic and zero-point Energies -769.351565 Eh
Sum of electronic and thermal Energies -769.331510 Eh
Sum of electronic and thermal Enthalpies -769.330566 Eh
Sum of electronic and thermal Free Energies -769.403083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6045 3.9120 0.5022 4.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7294 -105.9565 -113.8208 -4.4807 2.3682 5.1350

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