GENERAL INFO

Title: 000265704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166431
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: -1107.34923280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9944 5.0829 0.1358 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9575 -129.7890 -129.9316 1.9530 8.3252 -3.3033

JOB |

Energies

Energy Value Units
SCF Done: -1107.34922392 Eh
Zero-point correction 0.294856 Eh
Thermal correction to Energy 0.316007 Eh
Thermal correction to Enthalpy 0.316951 Eh
Thermal correction to Gibbs Free Energy 0.245328 Eh
Sum of electronic and zero-point Energies -1107.054368 Eh
Sum of electronic and thermal Energies -1107.033217 Eh
Sum of electronic and thermal Enthalpies -1107.032273 Eh
Sum of electronic and thermal Free Energies -1107.103896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0616 -4.9876 0.8419 5.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7465 -128.6269 -131.1781 1.2508 -8.0743 2.9624

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