GENERAL INFO

Title: 000058971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 F 3 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: -1017.56293869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2183 -9.3984 0.4914 9.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4223 -90.7869 -102.2684 -5.6793 0.2687 -0.4897

JOB |

Energies

Energy Value Units
SCF Done: -1017.56294119 Eh
Zero-point correction 0.141638 Eh
Thermal correction to Energy 0.156429 Eh
Thermal correction to Enthalpy 0.157373 Eh
Thermal correction to Gibbs Free Energy 0.097823 Eh
Sum of electronic and zero-point Energies -1017.421303 Eh
Sum of electronic and thermal Energies -1017.406512 Eh
Sum of electronic and thermal Enthalpies -1017.405568 Eh
Sum of electronic and thermal Free Energies -1017.465118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3188 9.3976 -0.0059 9.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8489 -90.0112 -102.2884 -6.3492 -0.0209 -0.0093

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