GENERAL INFO

Title: 000265893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O3
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: -840.289884192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0416 -6.3848 0.0040 6.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7648 -125.8997 -103.4930 0.2896 -0.0067 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -840.289884853 Eh
Zero-point correction 0.212830 Eh
Thermal correction to Energy 0.226838 Eh
Thermal correction to Enthalpy 0.227782 Eh
Thermal correction to Gibbs Free Energy 0.171353 Eh
Sum of electronic and zero-point Energies -840.077055 Eh
Sum of electronic and thermal Energies -840.063047 Eh
Sum of electronic and thermal Enthalpies -840.062103 Eh
Sum of electronic and thermal Free Energies -840.118531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0401 -6.3848 -0.0050 6.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7808 -125.9248 -103.4930 0.9432 -0.0065 -0.0355

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