GENERAL INFO

Title: 000289673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FN2O3
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: -782.337048433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0380 5.8982 -3.0267 8.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1127 -92.1567 -92.8559 2.6927 -7.2232 4.1596

JOB |

Energies

Energy Value Units
SCF Done: -782.337045239 Eh
Zero-point correction 0.172391 Eh
Thermal correction to Energy 0.186512 Eh
Thermal correction to Enthalpy 0.187456 Eh
Thermal correction to Gibbs Free Energy 0.131560 Eh
Sum of electronic and zero-point Energies -782.164654 Eh
Sum of electronic and thermal Energies -782.150534 Eh
Sum of electronic and thermal Enthalpies -782.149589 Eh
Sum of electronic and thermal Free Energies -782.205485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9544 -6.6110 1.0375 8.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9859 -95.2506 -86.9505 -5.7070 5.8580 0.6291

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