GENERAL INFO

Title: 000291421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181894
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: -1070.20954514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5587 -4.2285 -0.5360 4.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4293 -129.7493 -134.2652 -5.4381 1.0781 -2.4398

JOB |

Energies

Energy Value Units
SCF Done: -1070.20956736 Eh
Zero-point correction 0.296403 Eh
Thermal correction to Energy 0.317083 Eh
Thermal correction to Enthalpy 0.318027 Eh
Thermal correction to Gibbs Free Energy 0.244113 Eh
Sum of electronic and zero-point Energies -1069.913165 Eh
Sum of electronic and thermal Energies -1069.892484 Eh
Sum of electronic and thermal Enthalpies -1069.891540 Eh
Sum of electronic and thermal Free Energies -1069.965454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6207 4.2356 -0.1807 4.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8264 -130.5774 -133.7487 -6.0415 -1.9155 2.7559

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