GENERAL INFO

Title: 000119038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 1
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: -768.477241223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9418 -3.4648 1.3520 7.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2265 -107.4051 -101.4808 10.8453 -5.3332 1.8822

JOB |

Energies

Energy Value Units
SCF Done: -768.477328450 Eh
Zero-point correction 0.349073 Eh
Thermal correction to Energy 0.363807 Eh
Thermal correction to Enthalpy 0.364751 Eh
Thermal correction to Gibbs Free Energy 0.307933 Eh
Sum of electronic and zero-point Energies -768.128256 Eh
Sum of electronic and thermal Energies -768.113522 Eh
Sum of electronic and thermal Enthalpies -768.112578 Eh
Sum of electronic and thermal Free Energies -768.169396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8819 3.8119 0.3612 7.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8762 -108.3146 -100.8852 12.5802 1.9677 -0.0332

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