GENERAL INFO

Title: 000299673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O8
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: -1411.00891338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2372 7.0841 1.4924 7.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7911 -169.6075 -169.9299 -9.6480 -18.5827 -4.8320

JOB |

Energies

Energy Value Units
SCF Done: -1411.00886134 Eh
Zero-point correction 0.349465 Eh
Thermal correction to Energy 0.375051 Eh
Thermal correction to Enthalpy 0.375995 Eh
Thermal correction to Gibbs Free Energy 0.293323 Eh
Sum of electronic and zero-point Energies -1410.659397 Eh
Sum of electronic and thermal Energies -1410.633810 Eh
Sum of electronic and thermal Enthalpies -1410.632866 Eh
Sum of electronic and thermal Free Energies -1410.715538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 -7.1363 1.4620 7.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0717 -169.9456 -170.8770 -8.6398 17.8220 5.9451

Report data Creative Commons License
This HTML file Creative Commons License