GENERAL INFO

Title: 000235978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136787
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: -767.286170526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3487 -5.1470 -2.1113 5.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7937 -100.7548 -109.0026 -2.9372 -5.6815 6.3751

JOB |

Energies

Energy Value Units
SCF Done: -767.286158173 Eh
Zero-point correction 0.318561 Eh
Thermal correction to Energy 0.336270 Eh
Thermal correction to Enthalpy 0.337214 Eh
Thermal correction to Gibbs Free Energy 0.272481 Eh
Sum of electronic and zero-point Energies -766.967597 Eh
Sum of electronic and thermal Energies -766.949888 Eh
Sum of electronic and thermal Enthalpies -766.948944 Eh
Sum of electronic and thermal Free Energies -767.013677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6487 5.4230 -0.8000 5.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2062 -98.7675 -112.9327 6.0455 2.5037 -0.1805

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