GENERAL INFO

Title: 000286098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6F3N3O
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: -770.417104358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4678 -9.1380 0.0853 9.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9138 -74.5505 -74.2224 15.2227 -6.6881 0.7350

JOB |

Energies

Energy Value Units
SCF Done: -770.417105969 Eh
Zero-point correction 0.127328 Eh
Thermal correction to Energy 0.139209 Eh
Thermal correction to Enthalpy 0.140153 Eh
Thermal correction to Gibbs Free Energy 0.088663 Eh
Sum of electronic and zero-point Energies -770.289778 Eh
Sum of electronic and thermal Energies -770.277897 Eh
Sum of electronic and thermal Enthalpies -770.276953 Eh
Sum of electronic and thermal Free Energies -770.328443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6277 9.3459 -1.1322 9.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8660 -73.7345 -74.3380 17.0765 4.7069 0.1003

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