GENERAL INFO

Title: 000291716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181677
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: -1107.29458651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5412 -2.3836 -0.0534 3.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7968 -133.8712 -144.1814 10.5846 8.4302 7.6222

JOB |

Energies

Energy Value Units
SCF Done: -1107.29462023 Eh
Zero-point correction 0.293288 Eh
Thermal correction to Energy 0.315840 Eh
Thermal correction to Enthalpy 0.316785 Eh
Thermal correction to Gibbs Free Energy 0.240141 Eh
Sum of electronic and zero-point Energies -1107.001332 Eh
Sum of electronic and thermal Energies -1106.978780 Eh
Sum of electronic and thermal Enthalpies -1106.977836 Eh
Sum of electronic and thermal Free Energies -1107.054479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2821 -0.1876 2.6265 3.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7130 -144.3719 -136.1423 10.1255 8.7573 6.1368

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