GENERAL INFO

Title: 000231749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139854
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: -1148.34312312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1838 -3.3431 -2.9846 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1379 -141.1147 -160.9537 2.6516 -10.8167 0.9853

JOB |

Energies

Energy Value Units
SCF Done: -1148.34310730 Eh
Zero-point correction 0.325773 Eh
Thermal correction to Energy 0.347350 Eh
Thermal correction to Enthalpy 0.348294 Eh
Thermal correction to Gibbs Free Energy 0.271562 Eh
Sum of electronic and zero-point Energies -1148.017334 Eh
Sum of electronic and thermal Energies -1147.995758 Eh
Sum of electronic and thermal Enthalpies -1147.994813 Eh
Sum of electronic and thermal Free Energies -1148.071545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0356 3.5574 -2.7852 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9049 -140.6917 -162.2052 0.6870 9.0568 -1.1121

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