GENERAL INFO

Title: 000243543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.189167390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5007 1.7675 1.1756 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3998 -79.7508 -91.3621 1.5629 3.3008 -3.3195

JOB |

Energies

Energy Value Units
SCF Done: -651.189136176 Eh
Zero-point correction 0.205750 Eh
Thermal correction to Energy 0.218120 Eh
Thermal correction to Enthalpy 0.219065 Eh
Thermal correction to Gibbs Free Energy 0.165952 Eh
Sum of electronic and zero-point Energies -650.983386 Eh
Sum of electronic and thermal Energies -650.971016 Eh
Sum of electronic and thermal Enthalpies -650.970072 Eh
Sum of electronic and thermal Free Energies -651.023184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6892 1.4878 -1.4382 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1127 -78.8056 -92.4250 0.0158 2.7124 1.4703

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