GENERAL INFO

Title: 000280965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.034753339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2605 2.8788 0.2137 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7352 -68.1053 -64.3133 -8.5339 -2.6922 -1.3410

JOB |

Energies

Energy Value Units
SCF Done: -464.034753756 Eh
Zero-point correction 0.215097 Eh
Thermal correction to Energy 0.225176 Eh
Thermal correction to Enthalpy 0.226120 Eh
Thermal correction to Gibbs Free Energy 0.179326 Eh
Sum of electronic and zero-point Energies -463.819657 Eh
Sum of electronic and thermal Energies -463.809577 Eh
Sum of electronic and thermal Enthalpies -463.808633 Eh
Sum of electronic and thermal Free Energies -463.855428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3146 2.7560 -0.7739 3.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9079 -68.2471 -64.0473 -8.8078 0.4500 0.3678

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