GENERAL INFO

Title: 000107247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 6
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: -1032.25670416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0082 -0.0160 -5.7786 5.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0644 -108.0066 -129.5591 0.0709 -0.0414 -0.0426

JOB |

Energies

Energy Value Units
SCF Done: -1032.25674340 Eh
Zero-point correction 0.304253 Eh
Thermal correction to Energy 0.325316 Eh
Thermal correction to Enthalpy 0.326260 Eh
Thermal correction to Gibbs Free Energy 0.250728 Eh
Sum of electronic and zero-point Energies -1031.952490 Eh
Sum of electronic and thermal Energies -1031.931428 Eh
Sum of electronic and thermal Enthalpies -1031.930484 Eh
Sum of electronic and thermal Free Energies -1032.006016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 -0.0143 -5.7787 5.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0290 -108.0410 -131.6162 0.0759 -0.0501 -0.0397

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