GENERAL INFO

Title: 000001862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 1 N 1 O 3
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: -690.274583534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9476 -2.4571 -1.4233 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9588 -75.9107 -76.8974 11.3453 -2.1961 0.2955

JOB |

Energies

Energy Value Units
SCF Done: -690.274585062 Eh
Zero-point correction 0.172708 Eh
Thermal correction to Energy 0.186357 Eh
Thermal correction to Enthalpy 0.187301 Eh
Thermal correction to Gibbs Free Energy 0.133079 Eh
Sum of electronic and zero-point Energies -690.101877 Eh
Sum of electronic and thermal Energies -690.088228 Eh
Sum of electronic and thermal Enthalpies -690.087284 Eh
Sum of electronic and thermal Free Energies -690.141506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8997 2.4580 1.4525 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9992 -76.1763 -76.8333 -11.3770 2.4163 0.0984

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