GENERAL INFO

Title: 000243478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147663
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: -464.237347367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4179 -1.1024 1.6443 2.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7349 -63.4082 -66.5040 -6.4883 0.3439 -5.4308

JOB |

Energies

Energy Value Units
SCF Done: -464.237356319 Eh
Zero-point correction 0.225319 Eh
Thermal correction to Energy 0.238010 Eh
Thermal correction to Enthalpy 0.238954 Eh
Thermal correction to Gibbs Free Energy 0.187424 Eh
Sum of electronic and zero-point Energies -464.012037 Eh
Sum of electronic and thermal Energies -463.999346 Eh
Sum of electronic and thermal Enthalpies -463.998402 Eh
Sum of electronic and thermal Free Energies -464.049932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 0.8623 1.8204 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9040 -65.6422 -65.4995 -6.6441 -0.9335 4.8102

Report data Creative Commons License
This HTML file Creative Commons License