GENERAL INFO

Title: 000230888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4
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: -993.956070571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4020 -1.0427 0.4700 2.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3659 -118.1574 -126.0469 -3.2690 0.7260 0.4737

JOB |

Energies

Energy Value Units
SCF Done: -993.956042865 Eh
Zero-point correction 0.272278 Eh
Thermal correction to Energy 0.291215 Eh
Thermal correction to Enthalpy 0.292159 Eh
Thermal correction to Gibbs Free Energy 0.224175 Eh
Sum of electronic and zero-point Energies -993.683764 Eh
Sum of electronic and thermal Energies -993.664828 Eh
Sum of electronic and thermal Enthalpies -993.663884 Eh
Sum of electronic and thermal Free Energies -993.731868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4999 -0.8253 -0.3858 2.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3457 -117.3572 -125.9749 4.6131 0.9295 -0.8004

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