GENERAL INFO

Title: 000266287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.469413577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2328 -3.7971 -1.1309 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8104 -72.2985 -70.3537 3.4066 -1.1298 -2.1749

JOB |

Energies

Energy Value Units
SCF Done: -482.469427321 Eh
Zero-point correction 0.244692 Eh
Thermal correction to Energy 0.258469 Eh
Thermal correction to Enthalpy 0.259413 Eh
Thermal correction to Gibbs Free Energy 0.203153 Eh
Sum of electronic and zero-point Energies -482.224735 Eh
Sum of electronic and thermal Energies -482.210958 Eh
Sum of electronic and thermal Enthalpies -482.210014 Eh
Sum of electronic and thermal Free Energies -482.266274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5322 -3.6706 1.1822 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3197 -72.2984 -70.5106 -4.0971 -0.9528 2.6421

Report data Creative Commons License
This HTML file Creative Commons License