GENERAL INFO

Title: 000245447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O5
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: -803.904784868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0717 -3.6424 -1.6211 4.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0850 -101.5587 -94.6387 -0.1656 0.7787 -5.3501

JOB |

Energies

Energy Value Units
SCF Done: -803.904645091 Eh
Zero-point correction 0.257265 Eh
Thermal correction to Energy 0.272861 Eh
Thermal correction to Enthalpy 0.273805 Eh
Thermal correction to Gibbs Free Energy 0.213261 Eh
Sum of electronic and zero-point Energies -803.647380 Eh
Sum of electronic and thermal Energies -803.631784 Eh
Sum of electronic and thermal Enthalpies -803.630840 Eh
Sum of electronic and thermal Free Energies -803.691384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2331 -1.7715 -3.4724 4.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7464 -93.6455 -104.1490 -0.0621 2.6749 -4.9659

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