GENERAL INFO

Title: 000287783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180825
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: -1112.43912355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9986 1.6979 1.7608 2.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1903 -137.7035 -156.0819 -6.8027 -6.7450 7.6836

JOB |

Energies

Energy Value Units
SCF Done: -1112.43907742 Eh
Zero-point correction 0.351169 Eh
Thermal correction to Energy 0.372551 Eh
Thermal correction to Enthalpy 0.373495 Eh
Thermal correction to Gibbs Free Energy 0.298458 Eh
Sum of electronic and zero-point Energies -1112.087908 Eh
Sum of electronic and thermal Energies -1112.066527 Eh
Sum of electronic and thermal Enthalpies -1112.065582 Eh
Sum of electronic and thermal Free Energies -1112.140619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1540 1.8072 -1.5441 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1425 -137.3768 -157.8617 7.4174 -5.0933 -5.1776

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