GENERAL INFO

Title: 000205888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O
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: -767.276096196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3593 -3.9148 -1.0656 4.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8948 -115.7039 -103.2583 24.4869 8.1903 -5.2056

JOB |

Energies

Energy Value Units
SCF Done: -767.276063270 Eh
Zero-point correction 0.320706 Eh
Thermal correction to Energy 0.338052 Eh
Thermal correction to Enthalpy 0.338997 Eh
Thermal correction to Gibbs Free Energy 0.273132 Eh
Sum of electronic and zero-point Energies -766.955357 Eh
Sum of electronic and thermal Energies -766.938011 Eh
Sum of electronic and thermal Enthalpies -766.937067 Eh
Sum of electronic and thermal Free Energies -767.002932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 4.0405 0.3188 4.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5899 -117.2339 -101.6552 -24.8738 -3.4506 -2.0401

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