GENERAL INFO

Title: 000187469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 22 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: -1455.44152758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3314 0.9037 -0.3370 1.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0670 -184.5658 -191.1872 7.8446 -5.8454 -2.3394

JOB |

Energies

Energy Value Units
SCF Done: -1455.44154961 Eh
Zero-point correction 0.434360 Eh
Thermal correction to Energy 0.461284 Eh
Thermal correction to Enthalpy 0.462228 Eh
Thermal correction to Gibbs Free Energy 0.372972 Eh
Sum of electronic and zero-point Energies -1455.007190 Eh
Sum of electronic and thermal Energies -1454.980266 Eh
Sum of electronic and thermal Enthalpies -1454.979322 Eh
Sum of electronic and thermal Free Energies -1455.068577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2639 0.9535 -0.2493 1.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5920 -185.5567 -190.7350 5.9172 -7.3820 -1.6435

Report data Creative Commons License
This HTML file Creative Commons License