GENERAL INFO

Title: 000243479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147658
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: -464.230603441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3532 0.9153 1.3809 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3877 -65.4151 -66.1372 0.1595 -6.1691 6.4367

JOB |

Energies

Energy Value Units
SCF Done: -464.230600573 Eh
Zero-point correction 0.226004 Eh
Thermal correction to Energy 0.238238 Eh
Thermal correction to Enthalpy 0.239182 Eh
Thermal correction to Gibbs Free Energy 0.189027 Eh
Sum of electronic and zero-point Energies -464.004597 Eh
Sum of electronic and thermal Energies -463.992363 Eh
Sum of electronic and thermal Enthalpies -463.991418 Eh
Sum of electronic and thermal Free Energies -464.041573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3725 0.0122 1.6525 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1647 -71.1303 -59.6447 4.3370 5.3420 -2.3571

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