GENERAL INFO

Title: 000127855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 F 1 N 1 O 4
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: -1225.67923910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6549 -6.4433 0.1827 9.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5963 -150.7960 -148.7628 -1.3210 -2.4231 2.2368

JOB |

Energies

Energy Value Units
SCF Done: -1225.67924167 Eh
Zero-point correction 0.314498 Eh
Thermal correction to Energy 0.337163 Eh
Thermal correction to Enthalpy 0.338107 Eh
Thermal correction to Gibbs Free Energy 0.261049 Eh
Sum of electronic and zero-point Energies -1225.364744 Eh
Sum of electronic and thermal Energies -1225.342079 Eh
Sum of electronic and thermal Enthalpies -1225.341135 Eh
Sum of electronic and thermal Free Energies -1225.418193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7859 6.0803 1.6763 9.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6938 -149.6841 -150.2727 -2.2463 1.2280 -3.0750

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