GENERAL INFO

Title: 000198655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 3 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: -963.105603325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5520 -1.4813 -0.1187 6.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9695 -99.4323 -106.2945 15.6971 -0.5396 0.0683

JOB |

Energies

Energy Value Units
SCF Done: -963.105601353 Eh
Zero-point correction 0.201095 Eh
Thermal correction to Energy 0.217212 Eh
Thermal correction to Enthalpy 0.218156 Eh
Thermal correction to Gibbs Free Energy 0.155014 Eh
Sum of electronic and zero-point Energies -962.904507 Eh
Sum of electronic and thermal Energies -962.888390 Eh
Sum of electronic and thermal Enthalpies -962.887445 Eh
Sum of electronic and thermal Free Energies -962.950587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5507 1.4869 -0.1219 6.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7816 -99.1600 -106.2945 16.2519 0.4486 -0.1029

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