GENERAL INFO

Title: 000221644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132688
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: -652.405363804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8145 0.8799 0.0681 2.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3628 -78.5899 -85.3337 4.8515 1.1729 0.0662

JOB |

Energies

Energy Value Units
SCF Done: -652.405357819 Eh
Zero-point correction 0.226908 Eh
Thermal correction to Energy 0.241375 Eh
Thermal correction to Enthalpy 0.242319 Eh
Thermal correction to Gibbs Free Energy 0.183926 Eh
Sum of electronic and zero-point Energies -652.178449 Eh
Sum of electronic and thermal Energies -652.163983 Eh
Sum of electronic and thermal Enthalpies -652.163039 Eh
Sum of electronic and thermal Free Energies -652.221432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6000 1.2282 0.0589 2.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5507 -79.7113 -85.1970 -0.9864 1.2112 1.2498

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