GENERAL INFO

Title: 000242742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145807
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: -692.490025755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6607 0.3073 0.1751 0.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3843 -84.9205 -84.0319 3.6221 1.0893 -0.1148

JOB |

Energies

Energy Value Units
SCF Done: -692.490015573 Eh
Zero-point correction 0.203965 Eh
Thermal correction to Energy 0.217786 Eh
Thermal correction to Enthalpy 0.218730 Eh
Thermal correction to Gibbs Free Energy 0.162499 Eh
Sum of electronic and zero-point Energies -692.286050 Eh
Sum of electronic and thermal Energies -692.272230 Eh
Sum of electronic and thermal Enthalpies -692.271285 Eh
Sum of electronic and thermal Free Energies -692.327516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6685 0.3014 0.1551 0.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5545 -84.8778 -84.1476 3.6228 -0.0437 -0.3887

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