GENERAL INFO

Title: 000187030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 F 1 O 2
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: -1172.38788659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1217 -1.4549 -0.2433 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9425 -130.9375 -161.5796 8.8558 3.1497 4.9556

JOB |

Energies

Energy Value Units
SCF Done: -1172.38788973 Eh
Zero-point correction 0.317271 Eh
Thermal correction to Energy 0.337355 Eh
Thermal correction to Enthalpy 0.338299 Eh
Thermal correction to Gibbs Free Energy 0.269369 Eh
Sum of electronic and zero-point Energies -1172.070619 Eh
Sum of electronic and thermal Energies -1172.050535 Eh
Sum of electronic and thermal Enthalpies -1172.049590 Eh
Sum of electronic and thermal Free Energies -1172.118520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1367 -1.4435 -0.2414 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8061 -130.7289 -161.5460 8.0179 2.9750 5.0609

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