GENERAL INFO

Title: 000024792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 1 N 1 O 2
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: -845.871614543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5827 -6.0006 -1.7109 7.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2670 -104.3271 -98.6406 -20.6552 -5.3105 -6.6799

JOB |

Energies

Energy Value Units
SCF Done: -845.871600879 Eh
Zero-point correction 0.250002 Eh
Thermal correction to Energy 0.266503 Eh
Thermal correction to Enthalpy 0.267447 Eh
Thermal correction to Gibbs Free Energy 0.204477 Eh
Sum of electronic and zero-point Energies -845.621599 Eh
Sum of electronic and thermal Energies -845.605098 Eh
Sum of electronic and thermal Enthalpies -845.604154 Eh
Sum of electronic and thermal Free Energies -845.667124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8697 -5.9549 -0.8767 7.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6711 -103.7085 -97.0324 -20.0567 -2.6321 -4.9959

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