GENERAL INFO

Title: 000249620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.162963429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1706 1.4507 -1.4829 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3779 -64.3330 -64.6920 -6.6845 4.6666 3.9375

JOB |

Energies

Energy Value Units
SCF Done: -427.162956402 Eh
Zero-point correction 0.226368 Eh
Thermal correction to Energy 0.239082 Eh
Thermal correction to Enthalpy 0.240026 Eh
Thermal correction to Gibbs Free Energy 0.186999 Eh
Sum of electronic and zero-point Energies -426.936588 Eh
Sum of electronic and thermal Energies -426.923875 Eh
Sum of electronic and thermal Enthalpies -426.922930 Eh
Sum of electronic and thermal Free Energies -426.975957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2614 1.8822 -0.5998 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3604 -66.7086 -61.3410 -8.1595 0.7298 1.8257

Report data Creative Commons License
This HTML file Creative Commons License