GENERAL INFO

Title: 000267689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.291100555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5328 2.3821 1.4035 3.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9437 -76.7577 -71.7796 8.4915 3.8856 -2.8348

JOB |

Energies

Energy Value Units
SCF Done: -503.291097408 Eh
Zero-point correction 0.243733 Eh
Thermal correction to Energy 0.254432 Eh
Thermal correction to Enthalpy 0.255376 Eh
Thermal correction to Gibbs Free Energy 0.207894 Eh
Sum of electronic and zero-point Energies -503.047364 Eh
Sum of electronic and thermal Energies -503.036665 Eh
Sum of electronic and thermal Enthalpies -503.035721 Eh
Sum of electronic and thermal Free Energies -503.083203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 2.3959 -1.3677 3.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0536 -77.0935 -71.4847 -8.7243 3.6019 2.6452

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