GENERAL INFO

Title: 000124338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.680757196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9468 -0.7017 -2.5744 3.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3011 -102.6675 -114.9350 -12.3491 3.1172 5.3365

JOB |

Energies

Energy Value Units
SCF Done: -842.680769398 Eh
Zero-point correction 0.257744 Eh
Thermal correction to Energy 0.273794 Eh
Thermal correction to Enthalpy 0.274738 Eh
Thermal correction to Gibbs Free Energy 0.214733 Eh
Sum of electronic and zero-point Energies -842.423025 Eh
Sum of electronic and thermal Energies -842.406975 Eh
Sum of electronic and thermal Enthalpies -842.406031 Eh
Sum of electronic and thermal Free Energies -842.466036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9438 -0.6209 2.5984 3.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0751 -103.0736 -114.3087 12.1005 2.8239 -5.4545

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