GENERAL INFO

Title: 000285905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178917
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: -539.196349260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2562 0.3699 -0.7348 0.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6958 -83.6941 -69.9175 13.2433 -0.6122 4.9843

JOB |

Energies

Energy Value Units
SCF Done: -539.196301712 Eh
Zero-point correction 0.215745 Eh
Thermal correction to Energy 0.227808 Eh
Thermal correction to Enthalpy 0.228752 Eh
Thermal correction to Gibbs Free Energy 0.177938 Eh
Sum of electronic and zero-point Energies -538.980556 Eh
Sum of electronic and thermal Energies -538.968494 Eh
Sum of electronic and thermal Enthalpies -538.967550 Eh
Sum of electronic and thermal Free Energies -539.018364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2487 -0.4040 0.7193 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0977 -85.5464 -69.6771 -12.5636 -0.0917 4.3630

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