GENERAL INFO

Title: 000172745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107767
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: -690.274560906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2510 -2.5624 0.9114 4.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0132 -70.9148 -76.0847 -3.1873 -3.4213 1.6641

JOB |

Energies

Energy Value Units
SCF Done: -690.274558386 Eh
Zero-point correction 0.172901 Eh
Thermal correction to Energy 0.186572 Eh
Thermal correction to Enthalpy 0.187516 Eh
Thermal correction to Gibbs Free Energy 0.133176 Eh
Sum of electronic and zero-point Energies -690.101657 Eh
Sum of electronic and thermal Energies -690.087986 Eh
Sum of electronic and thermal Enthalpies -690.087042 Eh
Sum of electronic and thermal Free Energies -690.141383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1606 2.6399 1.0039 4.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5157 -71.4051 -76.0314 -3.4859 3.5092 -1.5612

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