GENERAL INFO

Title: 000259125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8FNO2
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: -690.101495170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6301 1.2399 0.8762 3.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8145 -89.0764 -83.2549 -6.9525 -7.4179 -0.4950

JOB |

Energies

Energy Value Units
SCF Done: -690.101501938 Eh
Zero-point correction 0.161489 Eh
Thermal correction to Energy 0.173101 Eh
Thermal correction to Enthalpy 0.174045 Eh
Thermal correction to Gibbs Free Energy 0.122776 Eh
Sum of electronic and zero-point Energies -689.940013 Eh
Sum of electronic and thermal Energies -689.928401 Eh
Sum of electronic and thermal Enthalpies -689.927457 Eh
Sum of electronic and thermal Free Energies -689.978726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 1.2214 -1.0065 3.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7408 -89.2807 -83.2315 4.4046 -8.3102 1.5473

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