GENERAL INFO

Title: 000287917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O
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: -467.647604400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5496 -1.1856 0.9855 1.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4693 -69.4641 -72.2366 -0.6379 -0.8101 2.9360

JOB |

Energies

Energy Value Units
SCF Done: -467.647571906 Eh
Zero-point correction 0.280787 Eh
Thermal correction to Energy 0.293281 Eh
Thermal correction to Enthalpy 0.294226 Eh
Thermal correction to Gibbs Free Energy 0.244214 Eh
Sum of electronic and zero-point Energies -467.366785 Eh
Sum of electronic and thermal Energies -467.354291 Eh
Sum of electronic and thermal Enthalpies -467.353346 Eh
Sum of electronic and thermal Free Energies -467.403358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5802 -1.2383 0.8997 1.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5076 -69.9004 -71.8363 -0.5087 -0.9317 3.1053

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