GENERAL INFO

Title: 000266999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165467
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: -465.245672924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5905 -1.3397 -0.1249 1.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8714 -70.1490 -67.4419 0.3913 0.3603 -0.4212

JOB |

Energies

Energy Value Units
SCF Done: -465.245668881 Eh
Zero-point correction 0.238596 Eh
Thermal correction to Energy 0.249137 Eh
Thermal correction to Enthalpy 0.250081 Eh
Thermal correction to Gibbs Free Energy 0.203119 Eh
Sum of electronic and zero-point Energies -465.007073 Eh
Sum of electronic and thermal Energies -464.996532 Eh
Sum of electronic and thermal Enthalpies -464.995588 Eh
Sum of electronic and thermal Free Energies -465.042550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6034 -1.3329 0.1352 1.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8959 -70.2063 -67.4562 -0.2584 0.3269 0.4704

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