GENERAL INFO

Title: 000276305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14O8
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: -1446.78284028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7579 1.7523 -8.5057 9.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9812 -158.3090 -167.1199 11.6597 -2.7653 1.1581

JOB |

Energies

Energy Value Units
SCF Done: -1446.78279983 Eh
Zero-point correction 0.309750 Eh
Thermal correction to Energy 0.335521 Eh
Thermal correction to Enthalpy 0.336465 Eh
Thermal correction to Gibbs Free Energy 0.251371 Eh
Sum of electronic and zero-point Energies -1446.473050 Eh
Sum of electronic and thermal Energies -1446.447279 Eh
Sum of electronic and thermal Enthalpies -1446.446335 Eh
Sum of electronic and thermal Free Energies -1446.531429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9343 -1.8375 -8.4281 9.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5455 -157.7341 -167.2849 11.4708 2.3110 -1.3113

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