GENERAL INFO

Title: 000039362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18 O 2
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: -1226.67076008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1584 -0.3567 2.3391 2.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9458 -154.7771 -174.8777 0.7865 -5.1922 5.1671

JOB |

Energies

Energy Value Units
SCF Done: -1226.67074000 Eh
Zero-point correction 0.371875 Eh
Thermal correction to Energy 0.393107 Eh
Thermal correction to Enthalpy 0.394051 Eh
Thermal correction to Gibbs Free Energy 0.320349 Eh
Sum of electronic and zero-point Energies -1226.298865 Eh
Sum of electronic and thermal Energies -1226.277633 Eh
Sum of electronic and thermal Enthalpies -1226.276689 Eh
Sum of electronic and thermal Free Energies -1226.350391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1411 -0.0706 2.3732 2.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7037 -153.8925 -175.7820 0.4572 -4.8902 2.7936

Report data Creative Commons License
This HTML file Creative Commons License