GENERAL INFO

Title: 000252714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15FO2
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: -982.097510750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1994 2.3959 -0.9641 2.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7771 -120.2632 -128.0058 8.2802 0.6893 -0.8782

JOB |

Energies

Energy Value Units
SCF Done: -982.097529653 Eh
Zero-point correction 0.285351 Eh
Thermal correction to Energy 0.303766 Eh
Thermal correction to Enthalpy 0.304710 Eh
Thermal correction to Gibbs Free Energy 0.236963 Eh
Sum of electronic and zero-point Energies -981.812179 Eh
Sum of electronic and thermal Energies -981.793764 Eh
Sum of electronic and thermal Enthalpies -981.792820 Eh
Sum of electronic and thermal Free Energies -981.860566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 -1.9030 1.7558 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7323 -122.7028 -126.5568 -7.7606 0.5443 -2.3622

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