GENERAL INFO

Title: 000207922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 3 N 1 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: -584.888412234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1771 -1.2911 0.9417 3.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3073 -54.8842 -51.3009 -0.2206 -3.7301 -0.9042

JOB |

Energies

Energy Value Units
SCF Done: -584.888391001 Eh
Zero-point correction 0.105733 Eh
Thermal correction to Energy 0.114348 Eh
Thermal correction to Enthalpy 0.115292 Eh
Thermal correction to Gibbs Free Energy 0.071170 Eh
Sum of electronic and zero-point Energies -584.782658 Eh
Sum of electronic and thermal Energies -584.774043 Eh
Sum of electronic and thermal Enthalpies -584.773099 Eh
Sum of electronic and thermal Free Energies -584.817221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1518 1.2823 1.0342 3.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7946 -54.7400 -51.1202 -0.1556 3.7152 0.9473

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