GENERAL INFO

Title: 000176512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 F 2 N 3 O 2
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: -1129.32917209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5594 4.1197 1.4724 6.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4151 -139.8831 -134.2389 -44.1515 -3.6496 -4.0730

JOB |

Energies

Energy Value Units
SCF Done: -1129.32916054 Eh
Zero-point correction 0.239503 Eh
Thermal correction to Energy 0.260035 Eh
Thermal correction to Enthalpy 0.260979 Eh
Thermal correction to Gibbs Free Energy 0.185776 Eh
Sum of electronic and zero-point Energies -1129.089658 Eh
Sum of electronic and thermal Energies -1129.069126 Eh
Sum of electronic and thermal Enthalpies -1129.068182 Eh
Sum of electronic and thermal Free Energies -1129.143385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4262 4.1340 -1.8015 6.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2074 -138.2310 -134.6575 43.7612 -5.5006 3.3976

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