GENERAL INFO

Title: 000210747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126902
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: -769.627927568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -0.2761 -0.6468 0.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9313 -107.5696 -104.9050 3.3827 -1.6768 -0.2118

JOB |

Energies

Energy Value Units
SCF Done: -769.627859271 Eh
Zero-point correction 0.367546 Eh
Thermal correction to Energy 0.384566 Eh
Thermal correction to Enthalpy 0.385510 Eh
Thermal correction to Gibbs Free Energy 0.322488 Eh
Sum of electronic and zero-point Energies -769.260313 Eh
Sum of electronic and thermal Energies -769.243294 Eh
Sum of electronic and thermal Enthalpies -769.242350 Eh
Sum of electronic and thermal Free Energies -769.305371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 0.2603 0.6509 0.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3938 -109.0771 -104.9731 -3.1220 1.7244 0.1596

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