GENERAL INFO

Title: 000246581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151622
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: -464.302029439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7795 -1.0713 0.8594 1.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5138 -65.5755 -63.3762 1.2464 -3.5710 4.0236

JOB |

Energies

Energy Value Units
SCF Done: -464.301998339 Eh
Zero-point correction 0.226093 Eh
Thermal correction to Energy 0.238380 Eh
Thermal correction to Enthalpy 0.239325 Eh
Thermal correction to Gibbs Free Energy 0.189664 Eh
Sum of electronic and zero-point Energies -464.075906 Eh
Sum of electronic and thermal Energies -464.063618 Eh
Sum of electronic and thermal Enthalpies -464.062674 Eh
Sum of electronic and thermal Free Energies -464.112334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7626 0.8413 -1.0981 1.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1829 -63.9444 -65.5145 -0.5294 3.7389 4.0250

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