GENERAL INFO

Title: 000237802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20O4
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: -1225.86175593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1149 -1.7290 2.7081 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1298 -134.9936 -169.6058 -0.8982 -5.1207 5.1010

JOB |

Energies

Energy Value Units
SCF Done: -1225.86174346 Eh
Zero-point correction 0.372554 Eh
Thermal correction to Energy 0.397758 Eh
Thermal correction to Enthalpy 0.398702 Eh
Thermal correction to Gibbs Free Energy 0.315327 Eh
Sum of electronic and zero-point Energies -1225.489190 Eh
Sum of electronic and thermal Energies -1225.463985 Eh
Sum of electronic and thermal Enthalpies -1225.463041 Eh
Sum of electronic and thermal Free Energies -1225.546417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1478 1.6399 -2.7373 3.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8529 -134.9025 -170.1577 1.2767 4.3334 3.6615

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