GENERAL INFO

Title: 000251518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7F3N2O
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: -640.229256826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8065 -4.0101 0.3156 4.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4777 -56.9000 -57.7322 -6.3968 -6.8468 -0.9128

JOB |

Energies

Energy Value Units
SCF Done: -640.229266464 Eh
Zero-point correction 0.121347 Eh
Thermal correction to Energy 0.132394 Eh
Thermal correction to Enthalpy 0.133338 Eh
Thermal correction to Gibbs Free Energy 0.083268 Eh
Sum of electronic and zero-point Energies -640.107919 Eh
Sum of electronic and thermal Energies -640.096873 Eh
Sum of electronic and thermal Enthalpies -640.095929 Eh
Sum of electronic and thermal Free Energies -640.145998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7572 3.5534 -1.9560 4.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2513 -57.9897 -57.2011 8.6779 3.6779 -0.6499

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