GENERAL INFO

Title: 000253228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.178995713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0361 2.6368 -0.8408 2.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5764 -78.8714 -68.5895 -1.8489 2.4296 4.2942

JOB |

Energies

Energy Value Units
SCF Done: -465.179015730 Eh
Zero-point correction 0.229952 Eh
Thermal correction to Energy 0.244091 Eh
Thermal correction to Enthalpy 0.245036 Eh
Thermal correction to Gibbs Free Energy 0.187457 Eh
Sum of electronic and zero-point Energies -464.949064 Eh
Sum of electronic and thermal Energies -464.934924 Eh
Sum of electronic and thermal Enthalpies -464.933980 Eh
Sum of electronic and thermal Free Energies -464.991558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 -2.2716 1.5040 2.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0986 -75.8949 -67.3232 -4.1980 4.0920 3.0395

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