GENERAL INFO

Title: 000252715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158973
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: -982.095169609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3623 -1.3090 0.9888 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9650 -130.4415 -121.3173 -5.7592 -1.9878 5.5391

JOB |

Energies

Energy Value Units
SCF Done: -982.095151466 Eh
Zero-point correction 0.285568 Eh
Thermal correction to Energy 0.303897 Eh
Thermal correction to Enthalpy 0.304842 Eh
Thermal correction to Gibbs Free Energy 0.238072 Eh
Sum of electronic and zero-point Energies -981.809584 Eh
Sum of electronic and thermal Energies -981.791254 Eh
Sum of electronic and thermal Enthalpies -981.790310 Eh
Sum of electronic and thermal Free Energies -981.857080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3084 -1.3116 1.0558 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9300 -130.4015 -121.3250 -5.2517 -2.4482 5.8090

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