GENERAL INFO

Title: 000265724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O6
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: -1145.37246389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4940 -6.5249 2.5826 8.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1492 -145.6703 -134.3789 -13.2356 4.5322 2.6182

JOB |

Energies

Energy Value Units
SCF Done: -1145.37243873 Eh
Zero-point correction 0.300618 Eh
Thermal correction to Energy 0.323069 Eh
Thermal correction to Enthalpy 0.324014 Eh
Thermal correction to Gibbs Free Energy 0.248498 Eh
Sum of electronic and zero-point Energies -1145.071821 Eh
Sum of electronic and thermal Energies -1145.049369 Eh
Sum of electronic and thermal Enthalpies -1145.048425 Eh
Sum of electronic and thermal Free Energies -1145.123940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5586 -6.9579 -0.5030 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9869 -145.1629 -134.5412 -14.4888 -2.2188 -3.2946

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