GENERAL INFO

Title: 000176768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 6 N 3 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: -1415.12744264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4122 -1.7014 0.3543 2.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2878 -141.5420 -147.3827 -34.5622 7.2927 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1415.12747624 Eh
Zero-point correction 0.241975 Eh
Thermal correction to Energy 0.264612 Eh
Thermal correction to Enthalpy 0.265556 Eh
Thermal correction to Gibbs Free Energy 0.185778 Eh
Sum of electronic and zero-point Energies -1414.885501 Eh
Sum of electronic and thermal Energies -1414.862864 Eh
Sum of electronic and thermal Enthalpies -1414.861920 Eh
Sum of electronic and thermal Free Energies -1414.941698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3018 -1.8528 0.3310 2.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4182 -138.0661 -146.7883 34.3077 -8.0963 -1.8147

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