GENERAL INFO

Title: 000123772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.190873861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 -2.4737 0.6948 2.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3755 -87.1552 -68.9801 -0.2656 0.0882 1.4848

JOB |

Energies

Energy Value Units
SCF Done: -539.190877033 Eh
Zero-point correction 0.214024 Eh
Thermal correction to Energy 0.228039 Eh
Thermal correction to Enthalpy 0.228984 Eh
Thermal correction to Gibbs Free Energy 0.172929 Eh
Sum of electronic and zero-point Energies -538.976853 Eh
Sum of electronic and thermal Energies -538.962838 Eh
Sum of electronic and thermal Enthalpies -538.961893 Eh
Sum of electronic and thermal Free Energies -539.017948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5368 -0.4119 2.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3720 -87.7195 -68.8742 0.0014 0.0023 0.5662

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