GENERAL INFO

Title: 000054136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34953
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: -768.504658201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7280 1.4796 -3.9727 4.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7268 -101.7512 -115.2768 -0.5274 3.4589 -0.9477

JOB |

Energies

Energy Value Units
SCF Done: -768.504706091 Eh
Zero-point correction 0.342837 Eh
Thermal correction to Energy 0.361019 Eh
Thermal correction to Enthalpy 0.361963 Eh
Thermal correction to Gibbs Free Energy 0.295963 Eh
Sum of electronic and zero-point Energies -768.161869 Eh
Sum of electronic and thermal Energies -768.143687 Eh
Sum of electronic and thermal Enthalpies -768.142743 Eh
Sum of electronic and thermal Free Energies -768.208743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6731 2.2917 -3.5769 4.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9998 -101.8997 -115.3305 -0.9466 2.6981 1.8914

Report data Creative Commons License
This HTML file Creative Commons License