GENERAL INFO

Title: 000189755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 8
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: -1182.74386700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5774 4.3820 -0.9510 5.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6612 -130.7449 -134.0072 -10.1976 -0.5881 -10.0901

JOB |

Energies

Energy Value Units
SCF Done: -1182.74391486 Eh
Zero-point correction 0.315120 Eh
Thermal correction to Energy 0.337642 Eh
Thermal correction to Enthalpy 0.338587 Eh
Thermal correction to Gibbs Free Energy 0.263045 Eh
Sum of electronic and zero-point Energies -1182.428795 Eh
Sum of electronic and thermal Energies -1182.406273 Eh
Sum of electronic and thermal Enthalpies -1182.405328 Eh
Sum of electronic and thermal Free Energies -1182.480870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5008 -4.4751 -0.6836 5.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1580 -129.6034 -134.9256 -8.4496 0.2248 10.1068

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