GENERAL INFO

Title: 000217066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125811
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: -769.671671205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3343 1.2744 1.3773 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2644 -108.1770 -111.3671 -2.0455 -4.1291 3.8522

JOB |

Energies

Energy Value Units
SCF Done: -769.671608040 Eh
Zero-point correction 0.364060 Eh
Thermal correction to Energy 0.384240 Eh
Thermal correction to Enthalpy 0.385184 Eh
Thermal correction to Gibbs Free Energy 0.311590 Eh
Sum of electronic and zero-point Energies -769.307548 Eh
Sum of electronic and thermal Energies -769.287368 Eh
Sum of electronic and thermal Enthalpies -769.286424 Eh
Sum of electronic and thermal Free Energies -769.360018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0888 0.5167 -1.9619 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8164 -112.4346 -106.5250 1.1624 -4.2000 -3.8286

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