GENERAL INFO

Title: 000265712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O6
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: -1107.35114840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1561 -3.6241 -0.7847 4.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1657 -140.5063 -131.1061 -0.3721 -0.5014 -0.9458

JOB |

Energies

Energy Value Units
SCF Done: -1107.35115985 Eh
Zero-point correction 0.294984 Eh
Thermal correction to Energy 0.316170 Eh
Thermal correction to Enthalpy 0.317114 Eh
Thermal correction to Gibbs Free Energy 0.245660 Eh
Sum of electronic and zero-point Energies -1107.056176 Eh
Sum of electronic and thermal Energies -1107.034990 Eh
Sum of electronic and thermal Enthalpies -1107.034046 Eh
Sum of electronic and thermal Free Energies -1107.105500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2773 -3.4518 1.1396 4.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4947 -139.9330 -131.4171 -1.5538 -0.4040 1.8774

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