GENERAL INFO

Title: 000250647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O5
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: -805.066691878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -0.0544 0.7257 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8129 -93.3692 -102.1618 -5.8749 -2.7717 5.1046

JOB |

Energies

Energy Value Units
SCF Done: -805.066577141 Eh
Zero-point correction 0.279173 Eh
Thermal correction to Energy 0.295621 Eh
Thermal correction to Enthalpy 0.296565 Eh
Thermal correction to Gibbs Free Energy 0.233473 Eh
Sum of electronic and zero-point Energies -804.787404 Eh
Sum of electronic and thermal Energies -804.770956 Eh
Sum of electronic and thermal Enthalpies -804.770012 Eh
Sum of electronic and thermal Free Energies -804.833104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6647 0.2738 -0.5441 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6890 -94.9320 -102.4527 4.6728 1.2730 4.5090

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