GENERAL INFO

Title: 000190004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -916.448466736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5486 0.7655 -0.0051 1.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3881 -126.5915 -124.2974 15.9943 -0.4846 0.0836

JOB |

Energies

Energy Value Units
SCF Done: -916.448455282 Eh
Zero-point correction 0.226233 Eh
Thermal correction to Energy 0.241116 Eh
Thermal correction to Enthalpy 0.242060 Eh
Thermal correction to Gibbs Free Energy 0.183295 Eh
Sum of electronic and zero-point Energies -916.222222 Eh
Sum of electronic and thermal Energies -916.207340 Eh
Sum of electronic and thermal Enthalpies -916.206395 Eh
Sum of electronic and thermal Free Energies -916.265160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5616 0.7389 -0.0098 1.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9075 -125.9675 -124.2961 -16.5134 -0.0311 0.0097

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