GENERAL INFO

Title: 000231748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139839
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: -1148.34722172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9877 -3.6730 -2.1652 5.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1607 -158.9888 -143.1597 6.8556 -6.2970 -6.7916

JOB |

Energies

Energy Value Units
SCF Done: -1148.34717412 Eh
Zero-point correction 0.326572 Eh
Thermal correction to Energy 0.347280 Eh
Thermal correction to Enthalpy 0.348224 Eh
Thermal correction to Gibbs Free Energy 0.275270 Eh
Sum of electronic and zero-point Energies -1148.020602 Eh
Sum of electronic and thermal Energies -1147.999894 Eh
Sum of electronic and thermal Enthalpies -1147.998950 Eh
Sum of electronic and thermal Free Energies -1148.071904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7734 3.1489 -3.7480 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0036 -153.5277 -149.3662 1.0053 7.9535 9.0000

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