GENERAL INFO

Title: 000127070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -1292.12475402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5892 -1.0673 0.7267 2.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5281 -167.5887 -144.3132 -26.4554 0.3597 -1.9622

JOB |

Energies

Energy Value Units
SCF Done: -1292.12474120 Eh
Zero-point correction 0.243801 Eh
Thermal correction to Energy 0.263721 Eh
Thermal correction to Enthalpy 0.264665 Eh
Thermal correction to Gibbs Free Energy 0.195810 Eh
Sum of electronic and zero-point Energies -1291.880940 Eh
Sum of electronic and thermal Energies -1291.861020 Eh
Sum of electronic and thermal Enthalpies -1291.860076 Eh
Sum of electronic and thermal Free Energies -1291.928932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5928 1.0045 0.7990 2.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4951 -168.1517 -144.1305 -25.7379 -2.1344 0.6026

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