GENERAL INFO

Title: 000242049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18O3
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: -1187.59155763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0467 2.5030 4.8452 5.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3006 -147.7483 -169.8142 10.0895 -16.3825 -11.3739

JOB |

Energies

Energy Value Units
SCF Done: -1187.59153174 Eh
Zero-point correction 0.354355 Eh
Thermal correction to Energy 0.376784 Eh
Thermal correction to Enthalpy 0.377728 Eh
Thermal correction to Gibbs Free Energy 0.301081 Eh
Sum of electronic and zero-point Energies -1187.237177 Eh
Sum of electronic and thermal Energies -1187.214748 Eh
Sum of electronic and thermal Enthalpies -1187.213804 Eh
Sum of electronic and thermal Free Energies -1187.290451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1209 2.1792 -4.9682 5.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0157 -146.3568 -170.4047 -10.8480 -16.5402 9.8728

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