GENERAL INFO

Title: 000121652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 6 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: -997.962332591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6034 -3.5505 -0.9367 5.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2949 -81.4154 -79.2159 9.5575 1.9218 -2.7338

JOB |

Energies

Energy Value Units
SCF Done: -997.962389404 Eh
Zero-point correction 0.132579 Eh
Thermal correction to Energy 0.147851 Eh
Thermal correction to Enthalpy 0.148795 Eh
Thermal correction to Gibbs Free Energy 0.089370 Eh
Sum of electronic and zero-point Energies -997.829811 Eh
Sum of electronic and thermal Energies -997.814539 Eh
Sum of electronic and thermal Enthalpies -997.813595 Eh
Sum of electronic and thermal Free Energies -997.873020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8663 -3.3584 0.4927 5.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8360 -83.5460 -78.4747 -9.3114 0.4906 2.1597

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