GENERAL INFO

Title: 000154258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97808
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: -779.912087317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8898 0.7964 0.0021 1.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5525 -69.7715 -84.6898 -12.0678 -0.0036 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -779.912088380 Eh
Zero-point correction 0.129283 Eh
Thermal correction to Energy 0.140820 Eh
Thermal correction to Enthalpy 0.141765 Eh
Thermal correction to Gibbs Free Energy 0.089934 Eh
Sum of electronic and zero-point Energies -779.782805 Eh
Sum of electronic and thermal Energies -779.771268 Eh
Sum of electronic and thermal Enthalpies -779.770324 Eh
Sum of electronic and thermal Free Energies -779.822154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8884 0.7980 0.0021 1.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5854 -69.6958 -84.6898 -12.0102 -0.0036 0.0016

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