GENERAL INFO

Title: 000157825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1107.24488527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8480 3.9964 2.1916 5.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1045 -122.9551 -134.4566 -30.8549 3.4115 -1.4267

JOB |

Energies

Energy Value Units
SCF Done: -1107.24488216 Eh
Zero-point correction 0.291987 Eh
Thermal correction to Energy 0.314341 Eh
Thermal correction to Enthalpy 0.315285 Eh
Thermal correction to Gibbs Free Energy 0.239336 Eh
Sum of electronic and zero-point Energies -1106.952895 Eh
Sum of electronic and thermal Energies -1106.930541 Eh
Sum of electronic and thermal Enthalpies -1106.929597 Eh
Sum of electronic and thermal Free Energies -1107.005546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1982 -4.6144 -1.6604 5.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6884 -132.4767 -133.7531 34.0688 -7.4548 -2.4908

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