GENERAL INFO

Title: 000134878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 3
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: -1148.31917768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 -0.0687 -2.0842 2.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1576 -133.8108 -170.7591 -4.6362 0.5665 5.3326

JOB |

Energies

Energy Value Units
SCF Done: -1148.31918298 Eh
Zero-point correction 0.328402 Eh
Thermal correction to Energy 0.347910 Eh
Thermal correction to Enthalpy 0.348854 Eh
Thermal correction to Gibbs Free Energy 0.281376 Eh
Sum of electronic and zero-point Energies -1147.990781 Eh
Sum of electronic and thermal Energies -1147.971273 Eh
Sum of electronic and thermal Enthalpies -1147.970329 Eh
Sum of electronic and thermal Free Energies -1148.037807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9289 -0.0678 2.0841 2.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5787 -133.8159 -170.8718 4.5728 0.2927 -4.9428

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