GENERAL INFO

Title: 000244165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22O4
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: -1265.13182956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7771 2.0497 2.4220 7.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5451 -180.1329 -167.1664 9.9903 -10.6911 -10.4848

JOB |

Energies

Energy Value Units
SCF Done: -1265.13182571 Eh
Zero-point correction 0.400389 Eh
Thermal correction to Energy 0.427025 Eh
Thermal correction to Enthalpy 0.427969 Eh
Thermal correction to Gibbs Free Energy 0.338947 Eh
Sum of electronic and zero-point Energies -1264.731437 Eh
Sum of electronic and thermal Energies -1264.704801 Eh
Sum of electronic and thermal Enthalpies -1264.703856 Eh
Sum of electronic and thermal Free Energies -1264.792879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7335 -2.3894 2.2243 7.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4173 -184.4255 -164.3321 -6.8793 -13.4484 1.3236

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