GENERAL INFO

Title: 000008546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 O 6
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: -1335.79554896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5977 -1.4673 2.3373 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4502 -156.6662 -163.7317 0.1623 0.6560 7.9659

JOB |

Energies

Energy Value Units
SCF Done: -1335.79559515 Eh
Zero-point correction 0.334073 Eh
Thermal correction to Energy 0.357313 Eh
Thermal correction to Enthalpy 0.358257 Eh
Thermal correction to Gibbs Free Energy 0.280898 Eh
Sum of electronic and zero-point Energies -1335.461522 Eh
Sum of electronic and thermal Energies -1335.438282 Eh
Sum of electronic and thermal Enthalpies -1335.437338 Eh
Sum of electronic and thermal Free Energies -1335.514697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7274 -1.3719 2.3027 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4940 -155.6896 -164.2669 0.1565 2.2931 7.4147

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