GENERAL INFO

Title: 000078052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2
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: -464.308818183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2509 0.7180 1.3092 1.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0074 -57.7008 -68.4907 0.1280 -1.9195 -2.0406

JOB |

Energies

Energy Value Units
SCF Done: -464.308815226 Eh
Zero-point correction 0.227272 Eh
Thermal correction to Energy 0.240080 Eh
Thermal correction to Enthalpy 0.241024 Eh
Thermal correction to Gibbs Free Energy 0.186889 Eh
Sum of electronic and zero-point Energies -464.081543 Eh
Sum of electronic and thermal Energies -464.068735 Eh
Sum of electronic and thermal Enthalpies -464.067791 Eh
Sum of electronic and thermal Free Energies -464.121926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2443 -0.6872 -1.3269 1.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0233 -57.6086 -68.6278 -0.1165 1.9409 -1.8009

Report data Creative Commons License
This HTML file Creative Commons License