GENERAL INFO

Title: 000013168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 3 N 2 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: -600.880843027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4171 -3.3104 0.7572 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6447 -50.4540 -49.7723 -6.9646 -4.4056 -2.0426

JOB |

Energies

Energy Value Units
SCF Done: -600.880817622 Eh
Zero-point correction 0.090787 Eh
Thermal correction to Energy 0.100329 Eh
Thermal correction to Enthalpy 0.101273 Eh
Thermal correction to Gibbs Free Energy 0.054961 Eh
Sum of electronic and zero-point Energies -600.790031 Eh
Sum of electronic and thermal Energies -600.780488 Eh
Sum of electronic and thermal Enthalpies -600.779544 Eh
Sum of electronic and thermal Free Energies -600.825857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7538 2.3592 -2.3608 3.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2097 -50.4742 -48.9657 5.9205 -0.4417 0.5332

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