GENERAL INFO

Title: 000228298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O
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: -389.146686755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 -1.7680 -0.7806 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6390 -61.3491 -56.8936 -4.8844 -2.5393 -0.9489

JOB |

Energies

Energy Value Units
SCF Done: -389.146655223 Eh
Zero-point correction 0.226040 Eh
Thermal correction to Energy 0.236002 Eh
Thermal correction to Enthalpy 0.236946 Eh
Thermal correction to Gibbs Free Energy 0.191425 Eh
Sum of electronic and zero-point Energies -388.920615 Eh
Sum of electronic and thermal Energies -388.910653 Eh
Sum of electronic and thermal Enthalpies -388.909709 Eh
Sum of electronic and thermal Free Energies -388.955231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 1.7533 0.8147 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5594 -61.3977 -56.9546 4.8175 2.6360 -1.0793

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