GENERAL INFO

Title: 000228453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18O
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: -1037.28577921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0745 3.6789 0.0000 3.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9624 -158.6902 -143.9359 0.2747 0.0015 0.0240

JOB |

Energies

Energy Value Units
SCF Done: -1037.28577913 Eh
Zero-point correction 0.344999 Eh
Thermal correction to Energy 0.363533 Eh
Thermal correction to Enthalpy 0.364477 Eh
Thermal correction to Gibbs Free Energy 0.295962 Eh
Sum of electronic and zero-point Energies -1036.940780 Eh
Sum of electronic and thermal Energies -1036.922246 Eh
Sum of electronic and thermal Enthalpies -1036.921302 Eh
Sum of electronic and thermal Free Energies -1036.989817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0699 -3.6803 0.0023 3.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9673 -158.7411 -143.9359 -0.2444 -0.0001 0.0336

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