GENERAL INFO

Title: 000188860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 O 3
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: -1187.61443975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6715 -2.5237 -1.6369 3.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7888 -128.1601 -175.2338 11.8806 1.5002 4.9068

JOB |

Energies

Energy Value Units
SCF Done: -1187.61444497 Eh
Zero-point correction 0.354599 Eh
Thermal correction to Energy 0.376553 Eh
Thermal correction to Enthalpy 0.377497 Eh
Thermal correction to Gibbs Free Energy 0.303047 Eh
Sum of electronic and zero-point Energies -1187.259846 Eh
Sum of electronic and thermal Energies -1187.237892 Eh
Sum of electronic and thermal Enthalpies -1187.236948 Eh
Sum of electronic and thermal Free Energies -1187.311398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7261 -2.5268 -1.6087 3.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4404 -129.1053 -175.2844 11.7865 1.2056 4.2160

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