GENERAL INFO

Title: 000236545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136332
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: -803.891094462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0341 -5.4377 2.5593 6.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8005 -108.9961 -96.1062 -4.6759 -0.4852 0.2655

JOB |

Energies

Energy Value Units
SCF Done: -803.891035902 Eh
Zero-point correction 0.255726 Eh
Thermal correction to Energy 0.273367 Eh
Thermal correction to Enthalpy 0.274311 Eh
Thermal correction to Gibbs Free Energy 0.207659 Eh
Sum of electronic and zero-point Energies -803.635310 Eh
Sum of electronic and thermal Energies -803.617669 Eh
Sum of electronic and thermal Enthalpies -803.616725 Eh
Sum of electronic and thermal Free Energies -803.683377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5549 -5.8065 -2.2530 6.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3673 -111.8568 -95.7877 3.2116 -0.2517 0.4006

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