GENERAL INFO

Title: 000087643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 1
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: -464.066579701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3659 -1.1917 0.1398 1.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4566 -58.6683 -70.4073 5.2973 -1.3349 -1.3467

JOB |

Energies

Energy Value Units
SCF Done: -464.066580589 Eh
Zero-point correction 0.212364 Eh
Thermal correction to Energy 0.223355 Eh
Thermal correction to Enthalpy 0.224299 Eh
Thermal correction to Gibbs Free Energy 0.175881 Eh
Sum of electronic and zero-point Energies -463.854216 Eh
Sum of electronic and thermal Energies -463.843226 Eh
Sum of electronic and thermal Enthalpies -463.842282 Eh
Sum of electronic and thermal Free Energies -463.890700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3738 -1.1895 0.1375 1.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5796 -58.5108 -70.4298 5.3434 -1.3054 -1.2838

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