GENERAL INFO

Title: 000225573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134523
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: -880.723732830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2845 -6.2275 0.5373 6.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3490 -125.5494 -106.4044 -1.8177 2.3955 -3.0446

JOB |

Energies

Energy Value Units
SCF Done: -880.723722345 Eh
Zero-point correction 0.262732 Eh
Thermal correction to Energy 0.279897 Eh
Thermal correction to Enthalpy 0.280841 Eh
Thermal correction to Gibbs Free Energy 0.215352 Eh
Sum of electronic and zero-point Energies -880.460991 Eh
Sum of electronic and thermal Energies -880.443825 Eh
Sum of electronic and thermal Enthalpies -880.442881 Eh
Sum of electronic and thermal Free Energies -880.508370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3068 -6.1979 -0.8023 6.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2369 -125.7511 -106.4288 1.9795 2.3777 1.5101

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