GENERAL INFO

Title: 000245137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18O2
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: -1112.43744716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0506 -4.2739 -0.0025 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6818 -155.6281 -151.0248 -2.6874 -6.9103 4.3457

JOB |

Energies

Energy Value Units
SCF Done: -1112.43743468 Eh
Zero-point correction 0.350868 Eh
Thermal correction to Energy 0.372059 Eh
Thermal correction to Enthalpy 0.373003 Eh
Thermal correction to Gibbs Free Energy 0.300741 Eh
Sum of electronic and zero-point Energies -1112.086567 Eh
Sum of electronic and thermal Energies -1112.065376 Eh
Sum of electronic and thermal Enthalpies -1112.064432 Eh
Sum of electronic and thermal Free Energies -1112.136694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0746 3.8717 -0.2790 4.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6514 -155.9599 -151.7665 3.7885 5.3291 -2.2854

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