GENERAL INFO

Title: 000115214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 N 4 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: -1131.25209032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 -1.6113 0.0868 1.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6147 -138.8681 -132.6782 -22.2383 -4.2843 -5.5167

JOB |

Energies

Energy Value Units
SCF Done: -1131.25212974 Eh
Zero-point correction 0.209986 Eh
Thermal correction to Energy 0.227813 Eh
Thermal correction to Enthalpy 0.228758 Eh
Thermal correction to Gibbs Free Energy 0.160497 Eh
Sum of electronic and zero-point Energies -1131.042144 Eh
Sum of electronic and thermal Energies -1131.024316 Eh
Sum of electronic and thermal Enthalpies -1131.023372 Eh
Sum of electronic and thermal Free Energies -1131.091633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5146 -1.4797 -0.6263 1.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1426 -138.1706 -130.0476 25.4252 -1.5667 -0.5668

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