GENERAL INFO

Title: 000054227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1109.14582301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5377 2.7418 -1.3002 5.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8116 -132.4483 -129.7965 11.4982 -0.4604 3.8533

JOB |

Energies

Energy Value Units
SCF Done: -1109.14581377 Eh
Zero-point correction 0.251466 Eh
Thermal correction to Energy 0.271321 Eh
Thermal correction to Enthalpy 0.272265 Eh
Thermal correction to Gibbs Free Energy 0.199116 Eh
Sum of electronic and zero-point Energies -1108.894348 Eh
Sum of electronic and thermal Energies -1108.874493 Eh
Sum of electronic and thermal Enthalpies -1108.873548 Eh
Sum of electronic and thermal Free Energies -1108.946697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5139 -2.9761 -0.7518 5.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3480 -133.7616 -128.4236 10.8084 -1.5827 -3.1057

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