GENERAL INFO

Title: 000292775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O7
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: -1410.86032311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6302 -8.4886 -1.7128 10.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0953 -183.8609 -156.1939 -31.3699 9.9739 1.1679

JOB |

Energies

Energy Value Units
SCF Done: -1410.86033485 Eh
Zero-point correction 0.333662 Eh
Thermal correction to Energy 0.360385 Eh
Thermal correction to Enthalpy 0.361329 Eh
Thermal correction to Gibbs Free Energy 0.273028 Eh
Sum of electronic and zero-point Energies -1410.526673 Eh
Sum of electronic and thermal Energies -1410.499950 Eh
Sum of electronic and thermal Enthalpies -1410.499006 Eh
Sum of electronic and thermal Free Energies -1410.587307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2418 -8.0203 -1.4757 10.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7185 -179.4582 -155.2701 -31.4022 11.0460 0.5278

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