GENERAL INFO

Title: 000250952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14F3N3O2
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: -1078.71156877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4082 2.1712 0.4816 2.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1856 -116.6813 -118.7156 -20.4022 32.6702 -3.0419

JOB |

Energies

Energy Value Units
SCF Done: -1078.71161269 Eh
Zero-point correction 0.254642 Eh
Thermal correction to Energy 0.274814 Eh
Thermal correction to Enthalpy 0.275758 Eh
Thermal correction to Gibbs Free Energy 0.202417 Eh
Sum of electronic and zero-point Energies -1078.456971 Eh
Sum of electronic and thermal Energies -1078.436799 Eh
Sum of electronic and thermal Enthalpies -1078.435855 Eh
Sum of electronic and thermal Free Energies -1078.509195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3931 1.7496 1.3897 2.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2786 -111.3092 -116.8968 -31.2020 23.4883 -5.5781

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