GENERAL INFO

Title: 000207572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 F 1 N 2 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: -977.490326925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0916 -4.4444 -0.2821 4.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8188 -110.5283 -117.0881 -2.6231 5.7104 0.0269

JOB |

Energies

Energy Value Units
SCF Done: -977.490313740 Eh
Zero-point correction 0.292176 Eh
Thermal correction to Energy 0.311584 Eh
Thermal correction to Enthalpy 0.312528 Eh
Thermal correction to Gibbs Free Energy 0.242834 Eh
Sum of electronic and zero-point Energies -977.198138 Eh
Sum of electronic and thermal Energies -977.178730 Eh
Sum of electronic and thermal Enthalpies -977.177786 Eh
Sum of electronic and thermal Free Energies -977.247480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1365 4.4024 -0.5900 4.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7158 -111.0117 -116.9408 1.5704 -6.4727 -1.3451

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