GENERAL INFO

Title: 000248872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.472780269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6080 -0.2904 2.3188 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3953 -64.6736 -63.0284 -5.4380 -8.1903 1.2878

JOB |

Energies

Energy Value Units
SCF Done: -465.472739580 Eh
Zero-point correction 0.248604 Eh
Thermal correction to Energy 0.262132 Eh
Thermal correction to Enthalpy 0.263077 Eh
Thermal correction to Gibbs Free Energy 0.209085 Eh
Sum of electronic and zero-point Energies -465.224135 Eh
Sum of electronic and thermal Energies -465.210607 Eh
Sum of electronic and thermal Enthalpies -465.209663 Eh
Sum of electronic and thermal Free Energies -465.263654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6174 -0.4589 2.2889 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9667 -65.0951 -63.0234 -5.0039 -8.6242 0.8776

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