GENERAL INFO

Title: 000069948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -545.672024004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6193 3.4272 -0.0015 4.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9188 -48.3870 -45.8670 4.2698 0.0025 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -545.672018107 Eh
Zero-point correction 0.076282 Eh
Thermal correction to Energy 0.084697 Eh
Thermal correction to Enthalpy 0.085641 Eh
Thermal correction to Gibbs Free Energy 0.042060 Eh
Sum of electronic and zero-point Energies -545.595736 Eh
Sum of electronic and thermal Energies -545.587321 Eh
Sum of electronic and thermal Enthalpies -545.586377 Eh
Sum of electronic and thermal Free Energies -545.629958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6679 -3.3751 0.0002 4.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7127 -48.8112 -45.8669 -4.0215 -0.0051 -0.0034

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