GENERAL INFO

Title: 000258395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12FNO3
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: -653.471628400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1988 -0.8317 -2.7432 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8842 -72.0746 -74.4932 -0.5415 3.5657 6.0327

JOB |

Energies

Energy Value Units
SCF Done: -653.471642227 Eh
Zero-point correction 0.189726 Eh
Thermal correction to Energy 0.203564 Eh
Thermal correction to Enthalpy 0.204508 Eh
Thermal correction to Gibbs Free Energy 0.148155 Eh
Sum of electronic and zero-point Energies -653.281916 Eh
Sum of electronic and thermal Energies -653.268078 Eh
Sum of electronic and thermal Enthalpies -653.267134 Eh
Sum of electronic and thermal Free Energies -653.323487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1532 1.7041 2.3086 2.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8535 -68.0945 -78.4338 -1.1863 -3.0594 4.2378

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