GENERAL INFO

Title: 000227419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143213
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: -467.631852669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2121 1.1239 1.4511 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7268 -69.9584 -71.7491 -6.5167 -7.2935 -0.6402

JOB |

Energies

Energy Value Units
SCF Done: -467.631860828 Eh
Zero-point correction 0.282543 Eh
Thermal correction to Energy 0.295027 Eh
Thermal correction to Enthalpy 0.295971 Eh
Thermal correction to Gibbs Free Energy 0.244351 Eh
Sum of electronic and zero-point Energies -467.349318 Eh
Sum of electronic and thermal Energies -467.336834 Eh
Sum of electronic and thermal Enthalpies -467.335890 Eh
Sum of electronic and thermal Free Energies -467.387509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1988 1.1104 1.4725 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4980 -70.0861 -71.7619 -6.4409 -7.3668 -0.6843

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