GENERAL INFO

Title: 000250422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156247
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: -652.425923048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4327 0.6201 6.3778 6.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8773 -91.4976 -86.5386 -5.7154 -0.9373 -2.4324

JOB |

Energies

Energy Value Units
SCF Done: -652.425974727 Eh
Zero-point correction 0.232346 Eh
Thermal correction to Energy 0.243661 Eh
Thermal correction to Enthalpy 0.244605 Eh
Thermal correction to Gibbs Free Energy 0.195272 Eh
Sum of electronic and zero-point Energies -652.193629 Eh
Sum of electronic and thermal Energies -652.182314 Eh
Sum of electronic and thermal Enthalpies -652.181370 Eh
Sum of electronic and thermal Free Energies -652.230703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3890 0.7893 -6.3683 6.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7196 -92.6954 -86.7662 3.8437 -0.7149 2.6738

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