GENERAL INFO

Title: 000094483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 20 O 8
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: -1792.85799406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 12.4063 -0.0100 12.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6512 -259.6641 -223.0008 0.6240 -1.2503 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -1792.85805074 Eh
Zero-point correction 0.428234 Eh
Thermal correction to Energy 0.459628 Eh
Thermal correction to Enthalpy 0.460572 Eh
Thermal correction to Gibbs Free Energy 0.363695 Eh
Sum of electronic and zero-point Energies -1792.429817 Eh
Sum of electronic and thermal Energies -1792.398423 Eh
Sum of electronic and thermal Enthalpies -1792.397478 Eh
Sum of electronic and thermal Free Energies -1792.494356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4055 -0.1682 0.0080 12.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4665 -199.5909 -223.0610 -0.7292 -0.0267 -0.3402

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