GENERAL INFO

Title: 000180444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1031.23986083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0670 -3.1876 3.0710 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5966 -148.1632 -122.1085 -10.2759 -4.8092 7.2177

JOB |

Energies

Energy Value Units
SCF Done: -1031.23982966 Eh
Zero-point correction 0.284414 Eh
Thermal correction to Energy 0.304118 Eh
Thermal correction to Enthalpy 0.305063 Eh
Thermal correction to Gibbs Free Energy 0.237671 Eh
Sum of electronic and zero-point Energies -1030.955415 Eh
Sum of electronic and thermal Energies -1030.935711 Eh
Sum of electronic and thermal Enthalpies -1030.934767 Eh
Sum of electronic and thermal Free Energies -1031.002159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0303 -3.2472 3.0450 5.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7578 -147.9941 -121.9764 -11.8401 -4.8982 7.5962

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