GENERAL INFO

Title: 000251960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.188091444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5825 2.2156 -0.9641 2.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2055 -76.3888 -73.8890 2.7653 -2.9689 -8.5757

JOB |

Energies

Energy Value Units
SCF Done: -539.188093355 Eh
Zero-point correction 0.218574 Eh
Thermal correction to Energy 0.231027 Eh
Thermal correction to Enthalpy 0.231971 Eh
Thermal correction to Gibbs Free Energy 0.179237 Eh
Sum of electronic and zero-point Energies -538.969519 Eh
Sum of electronic and thermal Energies -538.957066 Eh
Sum of electronic and thermal Enthalpies -538.956122 Eh
Sum of electronic and thermal Free Energies -539.008856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5414 -2.2422 0.9691 2.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6122 -76.5346 -73.8909 -2.3748 2.9773 -8.4962

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