GENERAL INFO

Title: 000128460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1247.57472853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1139 4.3960 -0.4613 6.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2308 -146.3165 -137.2825 -11.5861 -12.6471 2.3083

JOB |

Energies

Energy Value Units
SCF Done: -1247.57475557 Eh
Zero-point correction 0.272640 Eh
Thermal correction to Energy 0.294507 Eh
Thermal correction to Enthalpy 0.295451 Eh
Thermal correction to Gibbs Free Energy 0.220388 Eh
Sum of electronic and zero-point Energies -1247.302116 Eh
Sum of electronic and thermal Energies -1247.280249 Eh
Sum of electronic and thermal Enthalpies -1247.279305 Eh
Sum of electronic and thermal Free Energies -1247.354368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1393 4.2064 1.2783 6.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7453 -145.3822 -139.0493 14.1096 -9.8887 -3.9294

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