GENERAL INFO

Title: 000231751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18O3
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: -1225.64443715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3728 1.1477 -4.9252 5.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1667 -139.8929 -173.7681 4.7262 2.6460 -1.5326

JOB |

Energies

Energy Value Units
SCF Done: -1225.64442633 Eh
Zero-point correction 0.359953 Eh
Thermal correction to Energy 0.382742 Eh
Thermal correction to Enthalpy 0.383686 Eh
Thermal correction to Gibbs Free Energy 0.306028 Eh
Sum of electronic and zero-point Energies -1225.284473 Eh
Sum of electronic and thermal Energies -1225.261684 Eh
Sum of electronic and thermal Enthalpies -1225.260740 Eh
Sum of electronic and thermal Free Energies -1225.338398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5718 2.2687 4.2542 5.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0027 -145.6938 -168.7198 12.3095 4.1229 -1.4546

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