GENERAL INFO

Title: 000232851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.766429012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1778 -4.3467 1.8826 4.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7217 -117.5890 -108.5946 -8.7277 1.0328 6.4769

JOB |

Energies

Energy Value Units
SCF Done: -880.766407894 Eh
Zero-point correction 0.263430 Eh
Thermal correction to Energy 0.280246 Eh
Thermal correction to Enthalpy 0.281190 Eh
Thermal correction to Gibbs Free Energy 0.216773 Eh
Sum of electronic and zero-point Energies -880.502978 Eh
Sum of electronic and thermal Energies -880.486162 Eh
Sum of electronic and thermal Enthalpies -880.485218 Eh
Sum of electronic and thermal Free Energies -880.549635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 -4.1321 -2.3369 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5336 -118.5328 -108.5372 -6.5334 -6.0474 -6.3588

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