GENERAL INFO

Title: 000008632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 O 7
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: -1216.98639499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2978 -8.5433 -0.0096 8.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9384 -149.5371 -140.8226 -1.1459 5.1560 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1216.98639388 Eh
Zero-point correction 0.238177 Eh
Thermal correction to Energy 0.259037 Eh
Thermal correction to Enthalpy 0.259981 Eh
Thermal correction to Gibbs Free Energy 0.185447 Eh
Sum of electronic and zero-point Energies -1216.748217 Eh
Sum of electronic and thermal Energies -1216.727357 Eh
Sum of electronic and thermal Enthalpies -1216.726413 Eh
Sum of electronic and thermal Free Energies -1216.800947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -8.5485 -0.0042 8.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7788 -149.9521 -140.9422 -0.0097 4.8705 0.0995

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