GENERAL INFO

Title: 000242741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145808
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: -692.490323068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4588 3.8813 -0.5206 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1551 -81.9239 -84.0774 8.4099 0.1660 0.2221

JOB |

Energies

Energy Value Units
SCF Done: -692.490306557 Eh
Zero-point correction 0.203733 Eh
Thermal correction to Energy 0.217599 Eh
Thermal correction to Enthalpy 0.218544 Eh
Thermal correction to Gibbs Free Energy 0.161826 Eh
Sum of electronic and zero-point Energies -692.286574 Eh
Sum of electronic and thermal Energies -692.272707 Eh
Sum of electronic and thermal Enthalpies -692.271763 Eh
Sum of electronic and thermal Free Energies -692.328480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4789 -3.8692 0.5141 4.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7831 -81.8247 -84.0960 -8.7959 1.2485 -0.0803

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