GENERAL INFO

Title: 000242740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FNO2
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: -692.489104869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3434 -2.4357 -0.5456 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3627 -76.7169 -83.9744 -1.7279 0.2116 0.6111

JOB |

Energies

Energy Value Units
SCF Done: -692.489091193 Eh
Zero-point correction 0.203730 Eh
Thermal correction to Energy 0.217600 Eh
Thermal correction to Enthalpy 0.218544 Eh
Thermal correction to Gibbs Free Energy 0.162146 Eh
Sum of electronic and zero-point Energies -692.285361 Eh
Sum of electronic and thermal Energies -692.271491 Eh
Sum of electronic and thermal Enthalpies -692.270547 Eh
Sum of electronic and thermal Free Energies -692.326945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3496 2.4409 0.4787 4.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0728 -76.8811 -83.9341 2.0265 0.2584 1.0198

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