GENERAL INFO

Title: 000248352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3
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: -879.525839394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1462 4.0602 1.8496 4.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7055 -119.3231 -119.1533 -2.7842 -2.5470 -0.5147

JOB |

Energies

Energy Value Units
SCF Done: -879.525876283 Eh
Zero-point correction 0.241491 Eh
Thermal correction to Energy 0.256309 Eh
Thermal correction to Enthalpy 0.257253 Eh
Thermal correction to Gibbs Free Energy 0.198336 Eh
Sum of electronic and zero-point Energies -879.284385 Eh
Sum of electronic and thermal Energies -879.269567 Eh
Sum of electronic and thermal Enthalpies -879.268623 Eh
Sum of electronic and thermal Free Energies -879.327540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0336 -4.4641 0.0155 4.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5097 -119.9750 -118.8298 2.2907 -0.1604 -0.0734

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