GENERAL INFO

Title: 000292477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.403740982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2402 -3.5335 -0.9974 5.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6297 -88.3777 -82.1667 4.7673 -2.4934 -3.4787

JOB |

Energies

Energy Value Units
SCF Done: -652.403664797 Eh
Zero-point correction 0.227511 Eh
Thermal correction to Energy 0.240882 Eh
Thermal correction to Enthalpy 0.241826 Eh
Thermal correction to Gibbs Free Energy 0.186912 Eh
Sum of electronic and zero-point Energies -652.176154 Eh
Sum of electronic and thermal Energies -652.162783 Eh
Sum of electronic and thermal Enthalpies -652.161838 Eh
Sum of electronic and thermal Free Energies -652.216752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0348 3.6894 1.2501 5.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1892 -89.2754 -81.4016 -4.4404 0.3049 -3.9299

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