GENERAL INFO

Title: 000128467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -970.594618120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5041 -4.4001 -3.0029 6.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9177 -114.5444 -115.3347 -18.7858 3.2030 2.7476

JOB |

Energies

Energy Value Units
SCF Done: -970.594591740 Eh
Zero-point correction 0.175247 Eh
Thermal correction to Energy 0.190109 Eh
Thermal correction to Enthalpy 0.191053 Eh
Thermal correction to Gibbs Free Energy 0.131805 Eh
Sum of electronic and zero-point Energies -970.419344 Eh
Sum of electronic and thermal Energies -970.404483 Eh
Sum of electronic and thermal Enthalpies -970.403539 Eh
Sum of electronic and thermal Free Energies -970.462787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5364 3.8644 -3.6259 6.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1110 -115.4550 -114.3534 -19.4085 0.1501 -2.6872

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