GENERAL INFO

Title: 000073210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 6
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: -1145.38528554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0553 -2.9939 1.4359 3.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6927 -139.6391 -139.7295 6.2583 -1.6429 1.0909

JOB |

Energies

Energy Value Units
SCF Done: -1145.38524379 Eh
Zero-point correction 0.300634 Eh
Thermal correction to Energy 0.323007 Eh
Thermal correction to Enthalpy 0.323951 Eh
Thermal correction to Gibbs Free Energy 0.248484 Eh
Sum of electronic and zero-point Energies -1145.084610 Eh
Sum of electronic and thermal Energies -1145.062237 Eh
Sum of electronic and thermal Enthalpies -1145.061293 Eh
Sum of electronic and thermal Free Energies -1145.136759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9392 3.0900 1.3928 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8443 -140.6743 -139.7597 4.9179 1.2529 -1.3609

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