GENERAL INFO

Title: 000189609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1029.78524732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2049 3.8867 0.3416 4.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5807 -132.3684 -129.5526 -4.0211 0.8250 -1.1584

JOB |

Energies

Energy Value Units
SCF Done: -1029.78528482 Eh
Zero-point correction 0.248132 Eh
Thermal correction to Energy 0.265871 Eh
Thermal correction to Enthalpy 0.266815 Eh
Thermal correction to Gibbs Free Energy 0.200105 Eh
Sum of electronic and zero-point Energies -1029.537153 Eh
Sum of electronic and thermal Energies -1029.519414 Eh
Sum of electronic and thermal Enthalpies -1029.518470 Eh
Sum of electronic and thermal Free Energies -1029.585179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1086 -3.9301 0.0062 4.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9561 -131.8515 -129.3897 4.9635 -0.0628 -0.3854

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