GENERAL INFO

Title: 000290658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.306052604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6906 -0.2240 0.6371 2.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9620 -73.4433 -64.3896 1.1768 -2.7671 -1.6897

JOB |

Energies

Energy Value Units
SCF Done: -502.306057401 Eh
Zero-point correction 0.234447 Eh
Thermal correction to Energy 0.246677 Eh
Thermal correction to Enthalpy 0.247621 Eh
Thermal correction to Gibbs Free Energy 0.196546 Eh
Sum of electronic and zero-point Energies -502.071611 Eh
Sum of electronic and thermal Energies -502.059381 Eh
Sum of electronic and thermal Enthalpies -502.058437 Eh
Sum of electronic and thermal Free Energies -502.109511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7055 -0.2212 -0.5727 2.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5695 -73.2309 -64.3277 -0.8540 -2.2493 2.1479

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