GENERAL INFO

Title: 000158459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97056
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: -1148.30551949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 -0.9084 -2.6414 3.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1397 -129.5562 -169.4714 3.4577 13.7989 -4.4674

JOB |

Energies

Energy Value Units
SCF Done: -1148.30547923 Eh
Zero-point correction 0.328257 Eh
Thermal correction to Energy 0.348521 Eh
Thermal correction to Enthalpy 0.349465 Eh
Thermal correction to Gibbs Free Energy 0.280273 Eh
Sum of electronic and zero-point Energies -1147.977223 Eh
Sum of electronic and thermal Energies -1147.956959 Eh
Sum of electronic and thermal Enthalpies -1147.956014 Eh
Sum of electronic and thermal Free Energies -1148.025206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 0.8212 2.6338 3.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0950 -129.8580 -169.7392 -2.6762 -12.8190 -5.0240

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