GENERAL INFO

Title: 000187612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1021.31583633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8314 1.2557 1.1366 1.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3494 -120.7727 -132.8866 9.4681 -1.9295 -0.1089

JOB |

Energies

Energy Value Units
SCF Done: -1021.31582355 Eh
Zero-point correction 0.313609 Eh
Thermal correction to Energy 0.332845 Eh
Thermal correction to Enthalpy 0.333789 Eh
Thermal correction to Gibbs Free Energy 0.267499 Eh
Sum of electronic and zero-point Energies -1021.002215 Eh
Sum of electronic and thermal Energies -1020.982979 Eh
Sum of electronic and thermal Enthalpies -1020.982035 Eh
Sum of electronic and thermal Free Energies -1021.048324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8655 -1.2409 1.1276 1.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8640 -121.0399 -132.9564 10.1591 1.5255 0.2395

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