GENERAL INFO

Title: 000136645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69431
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: -510.967888257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6156 -1.9359 -0.9216 4.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0798 -47.5646 -47.5524 -1.8604 -3.3616 -2.0499

JOB |

Energies

Energy Value Units
SCF Done: -510.967860782 Eh
Zero-point correction 0.123166 Eh
Thermal correction to Energy 0.132447 Eh
Thermal correction to Enthalpy 0.133391 Eh
Thermal correction to Gibbs Free Energy 0.088093 Eh
Sum of electronic and zero-point Energies -510.844695 Eh
Sum of electronic and thermal Energies -510.835414 Eh
Sum of electronic and thermal Enthalpies -510.834469 Eh
Sum of electronic and thermal Free Energies -510.879767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6410 1.8146 -1.0587 4.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9722 -47.1176 -48.1946 -1.4091 3.4553 2.0679

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