GENERAL INFO

Title: 000094954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 4 N 1 O 2
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: -872.110711100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2270 -3.2691 -0.0035 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2879 -74.3065 -77.6378 -6.1424 0.0072 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -872.110704213 Eh
Zero-point correction 0.094809 Eh
Thermal correction to Energy 0.106584 Eh
Thermal correction to Enthalpy 0.107528 Eh
Thermal correction to Gibbs Free Energy 0.055586 Eh
Sum of electronic and zero-point Energies -872.015896 Eh
Sum of electronic and thermal Energies -872.004120 Eh
Sum of electronic and thermal Enthalpies -872.003176 Eh
Sum of electronic and thermal Free Energies -872.055118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2523 3.2673 -0.0002 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1421 -74.1344 -77.6378 -6.6706 -0.0022 -0.0003

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