GENERAL INFO

Title: 000242048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16O3
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: -1148.35469185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1501 0.8700 -4.1886 4.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9503 -137.2996 -156.3172 -5.9791 -27.2904 0.6328

JOB |

Energies

Energy Value Units
SCF Done: -1148.35465865 Eh
Zero-point correction 0.326563 Eh
Thermal correction to Energy 0.347484 Eh
Thermal correction to Enthalpy 0.348429 Eh
Thermal correction to Gibbs Free Energy 0.275193 Eh
Sum of electronic and zero-point Energies -1148.028096 Eh
Sum of electronic and thermal Energies -1148.007174 Eh
Sum of electronic and thermal Enthalpies -1148.006230 Eh
Sum of electronic and thermal Free Energies -1148.079466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1010 -0.2924 4.2933 4.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7628 -137.2554 -156.5044 9.5908 26.2527 -1.9097

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