GENERAL INFO

Title: 000151660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1379.33353371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3112 -1.9922 1.4827 2.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4097 -178.7434 -176.7494 8.4118 3.2999 -1.5723

JOB |

Energies

Energy Value Units
SCF Done: -1379.33347693 Eh
Zero-point correction 0.422615 Eh
Thermal correction to Energy 0.448733 Eh
Thermal correction to Enthalpy 0.449677 Eh
Thermal correction to Gibbs Free Energy 0.362309 Eh
Sum of electronic and zero-point Energies -1378.910862 Eh
Sum of electronic and thermal Energies -1378.884744 Eh
Sum of electronic and thermal Enthalpies -1378.883800 Eh
Sum of electronic and thermal Free Energies -1378.971168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4145 2.0414 1.3867 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6653 -177.2571 -176.9953 9.9666 -4.3506 1.1372

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