GENERAL INFO

Title: 000144117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 1 N 2 O 3
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: -702.647850645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5427 3.7298 -0.0729 4.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6494 -70.6769 -71.0979 1.9051 0.4847 0.1282

JOB |

Energies

Energy Value Units
SCF Done: -702.647867867 Eh
Zero-point correction 0.093902 Eh
Thermal correction to Energy 0.103207 Eh
Thermal correction to Enthalpy 0.104152 Eh
Thermal correction to Gibbs Free Energy 0.058315 Eh
Sum of electronic and zero-point Energies -702.553965 Eh
Sum of electronic and thermal Energies -702.544660 Eh
Sum of electronic and thermal Enthalpies -702.543716 Eh
Sum of electronic and thermal Free Energies -702.589553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2831 3.8944 0.0024 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5178 -70.3940 -71.0876 0.1867 0.0223 -0.0227

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