GENERAL INFO

Title: 000144307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77314
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: -702.657680843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6762 2.8019 0.2904 2.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1427 -70.7093 -71.0224 2.5804 0.8324 0.1835

JOB |

Energies

Energy Value Units
SCF Done: -702.657659115 Eh
Zero-point correction 0.094299 Eh
Thermal correction to Energy 0.104384 Eh
Thermal correction to Enthalpy 0.105328 Eh
Thermal correction to Gibbs Free Energy 0.057482 Eh
Sum of electronic and zero-point Energies -702.563360 Eh
Sum of electronic and thermal Energies -702.553275 Eh
Sum of electronic and thermal Enthalpies -702.552331 Eh
Sum of electronic and thermal Free Energies -702.600177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4325 2.8647 -0.0058 2.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4881 -71.3307 -71.0435 -5.1279 0.1167 -0.1508

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