GENERAL INFO

Title: 000087158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -779.911130154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5391 0.2402 0.0001 4.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7861 -86.0225 -84.7320 14.8915 0.0104 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -779.911139564 Eh
Zero-point correction 0.129490 Eh
Thermal correction to Energy 0.140022 Eh
Thermal correction to Enthalpy 0.140966 Eh
Thermal correction to Gibbs Free Energy 0.092842 Eh
Sum of electronic and zero-point Energies -779.781649 Eh
Sum of electronic and thermal Energies -779.771118 Eh
Sum of electronic and thermal Enthalpies -779.770174 Eh
Sum of electronic and thermal Free Energies -779.818298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5304 -0.3729 0.0001 4.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0149 -85.1489 -84.7320 14.7196 -0.0099 -0.0087

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