GENERAL INFO

Title: 000260641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H16O6
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: -1487.89444471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6711 -0.5977 7.6132 8.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6352 -186.3197 -197.6402 20.3860 -12.5332 -2.9086

JOB |

Energies

Energy Value Units
SCF Done: -1487.89447230 Eh
Zero-point correction 0.353447 Eh
Thermal correction to Energy 0.380418 Eh
Thermal correction to Enthalpy 0.381362 Eh
Thermal correction to Gibbs Free Energy 0.294590 Eh
Sum of electronic and zero-point Energies -1487.541025 Eh
Sum of electronic and thermal Energies -1487.514054 Eh
Sum of electronic and thermal Enthalpies -1487.513110 Eh
Sum of electronic and thermal Free Energies -1487.599882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4671 -0.1309 7.0866 8.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2033 -188.2570 -194.6844 17.2807 -21.3636 -4.5870

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