GENERAL INFO

Title: 000241136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H10FNO3
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: -1185.07237540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1555 3.5809 1.0495 6.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9568 -151.2260 -150.8530 -17.7511 -4.3542 4.3659

JOB |

Energies

Energy Value Units
SCF Done: -1185.07237563 Eh
Zero-point correction 0.251271 Eh
Thermal correction to Energy 0.270477 Eh
Thermal correction to Enthalpy 0.271421 Eh
Thermal correction to Gibbs Free Energy 0.202696 Eh
Sum of electronic and zero-point Energies -1184.821105 Eh
Sum of electronic and thermal Energies -1184.801899 Eh
Sum of electronic and thermal Enthalpies -1184.800955 Eh
Sum of electronic and thermal Free Energies -1184.869679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1614 -3.5804 1.0216 6.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5807 -151.1142 -150.8629 -17.6267 4.2770 -4.4366

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