GENERAL INFO

Title: 000222580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132549
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: -880.737097895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5383 -1.3285 2.2525 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9249 -111.6635 -114.0320 -2.1408 8.6908 -2.5875

JOB |

Energies

Energy Value Units
SCF Done: -880.737083934 Eh
Zero-point correction 0.261256 Eh
Thermal correction to Energy 0.279011 Eh
Thermal correction to Enthalpy 0.279955 Eh
Thermal correction to Gibbs Free Energy 0.211540 Eh
Sum of electronic and zero-point Energies -880.475828 Eh
Sum of electronic and thermal Energies -880.458073 Eh
Sum of electronic and thermal Enthalpies -880.457129 Eh
Sum of electronic and thermal Free Energies -880.525544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 -1.1079 -2.2221 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6756 -106.3578 -117.3816 6.9327 4.5500 3.5693

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