GENERAL INFO

Title: 000211888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16FNO2
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: -770.956396780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6093 -1.3370 -0.1374 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0068 -105.8404 -94.1753 -4.7424 -0.1649 -0.4173

JOB |

Energies

Energy Value Units
SCF Done: -770.956420669 Eh
Zero-point correction 0.258960 Eh
Thermal correction to Energy 0.275795 Eh
Thermal correction to Enthalpy 0.276739 Eh
Thermal correction to Gibbs Free Energy 0.211667 Eh
Sum of electronic and zero-point Energies -770.697460 Eh
Sum of electronic and thermal Energies -770.680626 Eh
Sum of electronic and thermal Enthalpies -770.679682 Eh
Sum of electronic and thermal Free Energies -770.744754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6033 1.3562 0.1035 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7479 -106.0169 -94.1617 5.2017 0.0690 -0.1145

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