GENERAL INFO

Title: 000231690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O3
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: -994.929278078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3379 -0.2742 0.5252 0.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7353 -121.3646 -122.4649 3.0777 -1.3319 2.6233

JOB |

Energies

Energy Value Units
SCF Done: -994.929296387 Eh
Zero-point correction 0.281967 Eh
Thermal correction to Energy 0.299805 Eh
Thermal correction to Enthalpy 0.300749 Eh
Thermal correction to Gibbs Free Energy 0.234654 Eh
Sum of electronic and zero-point Energies -994.647329 Eh
Sum of electronic and thermal Energies -994.629492 Eh
Sum of electronic and thermal Enthalpies -994.628548 Eh
Sum of electronic and thermal Free Energies -994.694643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 0.2496 0.5137 0.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6757 -121.2029 -122.6760 3.4965 0.3629 -2.3340

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