GENERAL INFO

Title: 000232615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138989
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: -465.159764590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -0.2194 1.3397 1.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4711 -66.8164 -68.3984 0.4117 1.7689 -2.4023

JOB |

Energies

Energy Value Units
SCF Done: -465.159718976 Eh
Zero-point correction 0.230100 Eh
Thermal correction to Energy 0.244387 Eh
Thermal correction to Enthalpy 0.245331 Eh
Thermal correction to Gibbs Free Energy 0.187427 Eh
Sum of electronic and zero-point Energies -464.929619 Eh
Sum of electronic and thermal Energies -464.915332 Eh
Sum of electronic and thermal Enthalpies -464.914388 Eh
Sum of electronic and thermal Free Energies -464.972292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1410 -0.4537 -1.2596 1.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1761 -66.1462 -68.9835 -0.2341 1.7650 1.9100

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