GENERAL INFO

Title: 000119367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 2 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: -1285.58970562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0194 4.5849 -0.4016 6.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2864 -151.3311 -143.1072 -11.0821 -13.2622 0.3953

JOB |

Energies

Energy Value Units
SCF Done: -1285.58974640 Eh
Zero-point correction 0.278057 Eh
Thermal correction to Energy 0.300229 Eh
Thermal correction to Enthalpy 0.301173 Eh
Thermal correction to Gibbs Free Energy 0.225474 Eh
Sum of electronic and zero-point Energies -1285.311690 Eh
Sum of electronic and thermal Energies -1285.289517 Eh
Sum of electronic and thermal Enthalpies -1285.288573 Eh
Sum of electronic and thermal Free Energies -1285.364272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9451 4.4930 1.2617 6.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1711 -151.5692 -143.5074 13.3338 -10.7368 -2.1987

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