GENERAL INFO

Title: 000267177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O5
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: -1339.05747664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 -0.9870 -0.1687 1.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4888 -145.9054 -174.2051 7.2802 -5.4521 7.9808

JOB |

Energies

Energy Value Units
SCF Done: -1339.05744478 Eh
Zero-point correction 0.381186 Eh
Thermal correction to Energy 0.408383 Eh
Thermal correction to Enthalpy 0.409327 Eh
Thermal correction to Gibbs Free Energy 0.318703 Eh
Sum of electronic and zero-point Energies -1338.676258 Eh
Sum of electronic and thermal Energies -1338.649062 Eh
Sum of electronic and thermal Enthalpies -1338.648117 Eh
Sum of electronic and thermal Free Energies -1338.738742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3705 0.9315 -0.0171 1.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0725 -147.3563 -176.0340 3.2451 4.7600 -5.2848

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