GENERAL INFO

Title: 000136642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 F 3 N 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: -510.946295002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2601 0.2369 2.0590 3.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2694 -45.7514 -48.4946 0.7837 -0.4960 0.2778

JOB |

Energies

Energy Value Units
SCF Done: -510.946282143 Eh
Zero-point correction 0.121580 Eh
Thermal correction to Energy 0.130925 Eh
Thermal correction to Enthalpy 0.131869 Eh
Thermal correction to Gibbs Free Energy 0.086605 Eh
Sum of electronic and zero-point Energies -510.824702 Eh
Sum of electronic and thermal Energies -510.815357 Eh
Sum of electronic and thermal Enthalpies -510.814413 Eh
Sum of electronic and thermal Free Energies -510.859677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3773 -0.3391 1.8447 3.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4098 -45.8502 -47.9942 0.1072 0.2106 -0.5373

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