GENERAL INFO

Title: 000255706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16FNO2
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: -961.238044352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8743 2.9032 -0.3769 10.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6709 -127.7454 -128.8537 2.1646 -0.6814 0.2859

JOB |

Energies

Energy Value Units
SCF Done: -961.238070996 Eh
Zero-point correction 0.287458 Eh
Thermal correction to Energy 0.306695 Eh
Thermal correction to Enthalpy 0.307639 Eh
Thermal correction to Gibbs Free Energy 0.238320 Eh
Sum of electronic and zero-point Energies -960.950613 Eh
Sum of electronic and thermal Energies -960.931376 Eh
Sum of electronic and thermal Enthalpies -960.930432 Eh
Sum of electronic and thermal Free Energies -960.999751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9753 2.5636 0.0100 10.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5478 -128.0687 -128.8281 -0.3031 0.0701 -0.0928

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