GENERAL INFO

Title: 000136481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -471.708765155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1114 -0.0031 -0.0867 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1719 -38.2496 -43.1656 0.0006 0.8816 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -471.708755454 Eh
Zero-point correction 0.094052 Eh
Thermal correction to Energy 0.102149 Eh
Thermal correction to Enthalpy 0.103093 Eh
Thermal correction to Gibbs Free Energy 0.061254 Eh
Sum of electronic and zero-point Energies -471.614704 Eh
Sum of electronic and thermal Energies -471.606606 Eh
Sum of electronic and thermal Enthalpies -471.605662 Eh
Sum of electronic and thermal Free Energies -471.647502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1122 -0.0004 -0.0404 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0582 -38.2496 -43.2148 -0.0002 0.6710 -0.0001

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