GENERAL INFO

Title: 000183236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 O 4
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: -1265.14783940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7464 -0.6259 0.0013 2.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0229 -157.5987 -164.0063 0.5164 0.9902 6.8290

JOB |

Energies

Energy Value Units
SCF Done: -1265.14781179 Eh
Zero-point correction 0.401602 Eh
Thermal correction to Energy 0.425694 Eh
Thermal correction to Enthalpy 0.426638 Eh
Thermal correction to Gibbs Free Energy 0.346706 Eh
Sum of electronic and zero-point Energies -1264.746210 Eh
Sum of electronic and thermal Energies -1264.722118 Eh
Sum of electronic and thermal Enthalpies -1264.721174 Eh
Sum of electronic and thermal Free Energies -1264.801106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7703 0.5072 0.0299 2.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2584 -156.9285 -164.5937 0.2007 -0.7878 -6.5370

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