GENERAL INFO

Title: 000239081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144999
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: -994.913617464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4404 -0.7541 1.6125 1.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8719 -118.4732 -115.0392 -0.7001 -3.9235 3.2513

JOB |

Energies

Energy Value Units
SCF Done: -994.913610105 Eh
Zero-point correction 0.280208 Eh
Thermal correction to Energy 0.298517 Eh
Thermal correction to Enthalpy 0.299461 Eh
Thermal correction to Gibbs Free Energy 0.231644 Eh
Sum of electronic and zero-point Energies -994.633402 Eh
Sum of electronic and thermal Energies -994.615094 Eh
Sum of electronic and thermal Enthalpies -994.614149 Eh
Sum of electronic and thermal Free Energies -994.681966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3228 0.9945 -1.5067 1.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7795 -119.8601 -118.8289 -1.7877 8.7563 4.6182

Report data Creative Commons License
This HTML file Creative Commons License