GENERAL INFO

Title: 000018917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -743.123755247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9480 -1.3690 -0.0166 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0262 -83.3070 -79.5755 19.4340 -0.0741 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -743.123756319 Eh
Zero-point correction 0.145902 Eh
Thermal correction to Energy 0.157291 Eh
Thermal correction to Enthalpy 0.158235 Eh
Thermal correction to Gibbs Free Energy 0.107218 Eh
Sum of electronic and zero-point Energies -742.977854 Eh
Sum of electronic and thermal Energies -742.966465 Eh
Sum of electronic and thermal Enthalpies -742.965521 Eh
Sum of electronic and thermal Free Energies -743.016538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9630 1.3360 0.0167 3.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9036 -83.6001 -79.5754 -19.8387 0.0669 -0.0094

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