GENERAL INFO

Title: 000245341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O3
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: -1034.14068191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 -5.4922 -0.3434 5.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8962 -148.5312 -138.6876 -0.1148 -0.0816 -11.5434

JOB |

Energies

Energy Value Units
SCF Done: -1034.14068444 Eh
Zero-point correction 0.308734 Eh
Thermal correction to Energy 0.327391 Eh
Thermal correction to Enthalpy 0.328335 Eh
Thermal correction to Gibbs Free Energy 0.260268 Eh
Sum of electronic and zero-point Energies -1033.831951 Eh
Sum of electronic and thermal Energies -1033.813293 Eh
Sum of electronic and thermal Enthalpies -1033.812349 Eh
Sum of electronic and thermal Free Energies -1033.880417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -5.4442 -0.8048 5.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8973 -152.3115 -134.6830 0.0026 -0.0081 7.6989

Report data Creative Commons License
This HTML file Creative Commons License