GENERAL INFO

Title: 000268124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.153541020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0115 0.2457 1.6542 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0309 -68.5609 -73.2608 -9.5014 6.2255 0.7739

JOB |

Energies

Energy Value Units
SCF Done: -518.153537008 Eh
Zero-point correction 0.204239 Eh
Thermal correction to Energy 0.216519 Eh
Thermal correction to Enthalpy 0.217463 Eh
Thermal correction to Gibbs Free Energy 0.166035 Eh
Sum of electronic and zero-point Energies -517.949298 Eh
Sum of electronic and thermal Energies -517.937018 Eh
Sum of electronic and thermal Enthalpies -517.936074 Eh
Sum of electronic and thermal Free Energies -517.987502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9333 -0.0095 1.7175 1.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7893 -68.6411 -73.6404 -10.1590 4.5860 1.7171

Report data Creative Commons License
This HTML file Creative Commons License