GENERAL INFO

Title: 000140165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 1 N 2 O 4
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: -778.892362497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4020 -0.1183 0.4410 5.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2697 -88.8587 -75.3193 1.2271 0.3081 -0.9271

JOB |

Energies

Energy Value Units
SCF Done: -778.892389839 Eh
Zero-point correction 0.119331 Eh
Thermal correction to Energy 0.131570 Eh
Thermal correction to Enthalpy 0.132514 Eh
Thermal correction to Gibbs Free Energy 0.079479 Eh
Sum of electronic and zero-point Energies -778.773058 Eh
Sum of electronic and thermal Energies -778.760820 Eh
Sum of electronic and thermal Enthalpies -778.759876 Eh
Sum of electronic and thermal Free Energies -778.812911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3996 -0.2568 -0.4128 5.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2153 -85.9354 -78.2771 -0.8854 0.7199 5.6674

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