GENERAL INFO

Title: 000186367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 4
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: -1109.38757299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6860 0.7405 1.6320 3.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9278 -131.3373 -137.8003 8.2876 6.5098 3.0367

JOB |

Energies

Energy Value Units
SCF Done: -1109.38752904 Eh
Zero-point correction 0.314770 Eh
Thermal correction to Energy 0.335321 Eh
Thermal correction to Enthalpy 0.336265 Eh
Thermal correction to Gibbs Free Energy 0.262072 Eh
Sum of electronic and zero-point Energies -1109.072759 Eh
Sum of electronic and thermal Energies -1109.052209 Eh
Sum of electronic and thermal Enthalpies -1109.051264 Eh
Sum of electronic and thermal Free Energies -1109.125457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7073 0.9873 -1.4555 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1951 -138.7437 -130.9596 1.7230 -10.5683 -0.1626

Report data Creative Commons License
This HTML file Creative Commons License