GENERAL INFO

Title: 000176552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 4 N 2 O 1
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: -1237.66619442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0395 6.1954 -0.0639 6.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4089 -139.3741 -137.6980 -6.8884 13.4226 -5.1730

JOB |

Energies

Energy Value Units
SCF Done: -1237.66623190 Eh
Zero-point correction 0.255498 Eh
Thermal correction to Energy 0.275475 Eh
Thermal correction to Enthalpy 0.276419 Eh
Thermal correction to Gibbs Free Energy 0.204946 Eh
Sum of electronic and zero-point Energies -1237.410734 Eh
Sum of electronic and thermal Energies -1237.390757 Eh
Sum of electronic and thermal Enthalpies -1237.389813 Eh
Sum of electronic and thermal Free Energies -1237.461286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 4.7613 -3.9659 6.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3604 -133.4155 -143.6260 13.5645 6.2025 1.7517

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