GENERAL INFO

Title: 000226661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143828
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: -879.568567674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8067 -5.1465 1.4141 5.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8984 -118.5264 -120.6332 8.3761 5.9891 8.5765

JOB |

Energies

Energy Value Units
SCF Done: -879.568563529 Eh
Zero-point correction 0.241933 Eh
Thermal correction to Energy 0.257233 Eh
Thermal correction to Enthalpy 0.258177 Eh
Thermal correction to Gibbs Free Energy 0.198197 Eh
Sum of electronic and zero-point Energies -879.326631 Eh
Sum of electronic and thermal Energies -879.311330 Eh
Sum of electronic and thermal Enthalpies -879.310386 Eh
Sum of electronic and thermal Free Energies -879.370367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8145 -5.1232 1.4873 5.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2029 -117.7637 -120.5544 8.2557 6.1442 8.6452

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