GENERAL INFO

Title: 000028578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 5
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: -1031.04800647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2758 -1.7747 0.5412 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5256 -128.2309 -128.7137 -5.8650 4.3220 -1.8584

JOB |

Energies

Energy Value Units
SCF Done: -1031.04799360 Eh
Zero-point correction 0.271088 Eh
Thermal correction to Energy 0.290292 Eh
Thermal correction to Enthalpy 0.291236 Eh
Thermal correction to Gibbs Free Energy 0.222492 Eh
Sum of electronic and zero-point Energies -1030.776905 Eh
Sum of electronic and thermal Energies -1030.757702 Eh
Sum of electronic and thermal Enthalpies -1030.756757 Eh
Sum of electronic and thermal Free Energies -1030.825501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1950 2.0297 -0.0765 4.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1073 -126.8411 -129.5706 8.0656 -2.5800 -1.6804

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