GENERAL INFO

Title: 000119290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1294.52979244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2876 2.9167 -2.4537 4.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5155 -144.5561 -158.4912 -16.5106 -5.9407 3.6091

JOB |

Energies

Energy Value Units
SCF Done: -1294.52975309 Eh
Zero-point correction 0.285629 Eh
Thermal correction to Energy 0.309227 Eh
Thermal correction to Enthalpy 0.310171 Eh
Thermal correction to Gibbs Free Energy 0.231852 Eh
Sum of electronic and zero-point Energies -1294.244124 Eh
Sum of electronic and thermal Energies -1294.220526 Eh
Sum of electronic and thermal Enthalpies -1294.219582 Eh
Sum of electronic and thermal Free Energies -1294.297901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2141 2.2309 3.1441 4.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7375 -143.9238 -159.4755 17.7124 -1.3380 0.0426

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