GENERAL INFO

Title: 000227449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O5
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: -1070.21549762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0790 2.8828 -0.5330 4.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8382 -133.5666 -134.7407 -0.3045 0.4343 2.2032

JOB |

Energies

Energy Value Units
SCF Done: -1070.21553616 Eh
Zero-point correction 0.296356 Eh
Thermal correction to Energy 0.318029 Eh
Thermal correction to Enthalpy 0.318974 Eh
Thermal correction to Gibbs Free Energy 0.244824 Eh
Sum of electronic and zero-point Energies -1069.919180 Eh
Sum of electronic and thermal Energies -1069.897507 Eh
Sum of electronic and thermal Enthalpies -1069.896563 Eh
Sum of electronic and thermal Free Energies -1069.970713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1280 -2.8559 -0.3604 4.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7086 -134.8142 -133.4789 1.6129 -0.2831 1.8071

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