GENERAL INFO

Title: 000009780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 F 7 N 1 O 1
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: -1019.58549401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9662 1.6309 -1.8405 2.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0833 -78.8609 -77.3467 -0.3632 3.7384 -0.3059

JOB |

Energies

Energy Value Units
SCF Done: -1019.58547437 Eh
Zero-point correction 0.075313 Eh
Thermal correction to Energy 0.089368 Eh
Thermal correction to Enthalpy 0.090312 Eh
Thermal correction to Gibbs Free Energy 0.031537 Eh
Sum of electronic and zero-point Energies -1019.510162 Eh
Sum of electronic and thermal Energies -1019.496107 Eh
Sum of electronic and thermal Enthalpies -1019.495162 Eh
Sum of electronic and thermal Free Energies -1019.553937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0388 -1.2120 -2.1050 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2918 -78.9999 -77.0140 0.9347 -3.8130 0.2410

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