GENERAL INFO

Title: 000263170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.281663910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 0.0347 -0.4424 0.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6646 -59.9761 -65.9435 -0.3596 -2.1366 -2.1211

JOB |

Energies

Energy Value Units
SCF Done: -464.281640244 Eh
Zero-point correction 0.229979 Eh
Thermal correction to Energy 0.241071 Eh
Thermal correction to Enthalpy 0.242015 Eh
Thermal correction to Gibbs Free Energy 0.192899 Eh
Sum of electronic and zero-point Energies -464.051662 Eh
Sum of electronic and thermal Energies -464.040569 Eh
Sum of electronic and thermal Enthalpies -464.039625 Eh
Sum of electronic and thermal Free Energies -464.088742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.1076 0.4302 0.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6372 -59.4329 -66.5146 -0.0173 -2.1243 1.0438

Report data Creative Commons License
This HTML file Creative Commons License