GENERAL INFO

Title: 000087886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1220.78093170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1213 -3.6579 -2.9660 5.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2161 -158.6488 -140.9621 11.2460 30.6920 -9.6865

JOB |

Energies

Energy Value Units
SCF Done: -1220.78093206 Eh
Zero-point correction 0.321086 Eh
Thermal correction to Energy 0.344018 Eh
Thermal correction to Enthalpy 0.344962 Eh
Thermal correction to Gibbs Free Energy 0.268262 Eh
Sum of electronic and zero-point Energies -1220.459846 Eh
Sum of electronic and thermal Energies -1220.436915 Eh
Sum of electronic and thermal Enthalpies -1220.435970 Eh
Sum of electronic and thermal Free Energies -1220.512670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0330 -4.7101 0.5979 5.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0245 -161.1549 -140.0000 -26.5082 18.6696 -1.6696

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