GENERAL INFO

Title: 000093669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 6 N 2 O 3
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: -1588.67179222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8709 4.8795 0.4097 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2327 -154.4161 -163.1365 -34.2491 -4.7245 0.4864

JOB |

Energies

Energy Value Units
SCF Done: -1588.67178648 Eh
Zero-point correction 0.290742 Eh
Thermal correction to Energy 0.315828 Eh
Thermal correction to Enthalpy 0.316772 Eh
Thermal correction to Gibbs Free Energy 0.232311 Eh
Sum of electronic and zero-point Energies -1588.381044 Eh
Sum of electronic and thermal Energies -1588.355958 Eh
Sum of electronic and thermal Enthalpies -1588.355014 Eh
Sum of electronic and thermal Free Energies -1588.439476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9957 4.7924 -0.1773 6.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4689 -153.6585 -163.1701 -33.9684 -0.0094 -0.1426

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