GENERAL INFO

Title: 000285171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O
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: -768.465223765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9047 -1.1357 -2.2292 5.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6744 -94.3493 -120.9079 -2.7943 18.1903 0.5549

JOB |

Energies

Energy Value Units
SCF Done: -768.465232283 Eh
Zero-point correction 0.338194 Eh
Thermal correction to Energy 0.358508 Eh
Thermal correction to Enthalpy 0.359452 Eh
Thermal correction to Gibbs Free Energy 0.286530 Eh
Sum of electronic and zero-point Energies -768.127039 Eh
Sum of electronic and thermal Energies -768.106725 Eh
Sum of electronic and thermal Enthalpies -768.105781 Eh
Sum of electronic and thermal Free Energies -768.178702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9901 -0.4309 -2.2846 5.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8630 -96.8290 -117.2868 -7.8187 17.6365 7.3886

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