GENERAL INFO

Title: 000251521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5F3N2O
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: -600.985765526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4969 4.1738 -0.0240 4.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5376 -50.6607 -51.0440 8.6180 7.5336 -0.1259

JOB |

Energies

Energy Value Units
SCF Done: -600.985770570 Eh
Zero-point correction 0.093827 Eh
Thermal correction to Energy 0.103268 Eh
Thermal correction to Enthalpy 0.104212 Eh
Thermal correction to Gibbs Free Energy 0.058260 Eh
Sum of electronic and zero-point Energies -600.891944 Eh
Sum of electronic and thermal Energies -600.882503 Eh
Sum of electronic and thermal Enthalpies -600.881559 Eh
Sum of electronic and thermal Free Energies -600.927511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4934 3.8375 -1.6466 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6938 -51.0400 -50.9738 10.9986 3.5358 0.4972

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