GENERAL INFO

Title: 000182634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 1
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: -998.066614791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2021 -3.3108 0.4605 3.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0600 -131.1909 -148.2075 -4.9550 1.8323 -6.9180

JOB |

Energies

Energy Value Units
SCF Done: -998.066681981 Eh
Zero-point correction 0.319132 Eh
Thermal correction to Energy 0.338172 Eh
Thermal correction to Enthalpy 0.339117 Eh
Thermal correction to Gibbs Free Energy 0.271677 Eh
Sum of electronic and zero-point Energies -997.747550 Eh
Sum of electronic and thermal Energies -997.728509 Eh
Sum of electronic and thermal Enthalpies -997.727565 Eh
Sum of electronic and thermal Free Energies -997.795005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1853 3.3395 -0.2381 3.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8817 -129.2246 -150.3301 -5.0548 -0.4756 2.8576

Report data Creative Commons License
This HTML file Creative Commons License