GENERAL INFO

Title: 000126342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 1 N 2 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: -1049.07988744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1857 -4.1910 -0.8111 4.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3493 -130.3378 -119.0671 -2.0866 -6.1834 6.5894

JOB |

Energies

Energy Value Units
SCF Done: -1049.07989013 Eh
Zero-point correction 0.226646 Eh
Thermal correction to Energy 0.245647 Eh
Thermal correction to Enthalpy 0.246591 Eh
Thermal correction to Gibbs Free Energy 0.177177 Eh
Sum of electronic and zero-point Energies -1048.853244 Eh
Sum of electronic and thermal Energies -1048.834243 Eh
Sum of electronic and thermal Enthalpies -1048.833299 Eh
Sum of electronic and thermal Free Energies -1048.902713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 -3.4275 2.5865 4.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0825 -132.9597 -116.4361 -0.2053 -6.5042 0.5084

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