GENERAL INFO

Title: 000293516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14F6N2O
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: -1362.26596100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1134 2.1464 -0.2608 10.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3616 -134.0064 -140.8982 -3.8969 -8.9128 -4.6736

JOB |

Energies

Energy Value Units
SCF Done: -1362.26597201 Eh
Zero-point correction 0.269728 Eh
Thermal correction to Energy 0.292559 Eh
Thermal correction to Enthalpy 0.293503 Eh
Thermal correction to Gibbs Free Energy 0.216422 Eh
Sum of electronic and zero-point Energies -1361.996244 Eh
Sum of electronic and thermal Energies -1361.973413 Eh
Sum of electronic and thermal Enthalpies -1361.972469 Eh
Sum of electronic and thermal Free Energies -1362.049550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1110 -2.1742 0.0290 10.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3321 -132.9677 -141.8383 2.3209 8.9396 -3.7117

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