GENERAL INFO

Title: 000128452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66085
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: -1145.40540860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2955 -0.4910 0.0742 1.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1908 -136.7798 -141.9798 -5.6437 -2.5405 4.9804

JOB |

Energies

Energy Value Units
SCF Done: -1145.40542368 Eh
Zero-point correction 0.300879 Eh
Thermal correction to Energy 0.323356 Eh
Thermal correction to Enthalpy 0.324300 Eh
Thermal correction to Gibbs Free Energy 0.247662 Eh
Sum of electronic and zero-point Energies -1145.104544 Eh
Sum of electronic and thermal Energies -1145.082068 Eh
Sum of electronic and thermal Enthalpies -1145.081123 Eh
Sum of electronic and thermal Free Energies -1145.157762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3103 0.4446 0.1027 1.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1279 -135.7954 -142.5641 -7.1473 1.9817 -4.7284

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