GENERAL INFO

Title: 000163292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101031
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: -1145.42577394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7017 -4.1585 3.3943 7.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4148 -160.7560 -143.6474 11.4943 -16.4891 5.1551

JOB |

Energies

Energy Value Units
SCF Done: -1145.42580606 Eh
Zero-point correction 0.303552 Eh
Thermal correction to Energy 0.324329 Eh
Thermal correction to Enthalpy 0.325273 Eh
Thermal correction to Gibbs Free Energy 0.253296 Eh
Sum of electronic and zero-point Energies -1145.122254 Eh
Sum of electronic and thermal Energies -1145.101477 Eh
Sum of electronic and thermal Enthalpies -1145.100533 Eh
Sum of electronic and thermal Free Energies -1145.172510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5387 4.3163 3.4189 7.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4912 -162.2082 -144.0599 9.6970 15.4569 -5.9979

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