GENERAL INFO

Title: 000136279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 9 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: -1066.65573391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 -0.0129 0.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8941 -72.8928 -71.3275 0.0030 0.0186 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1066.65573187 Eh
Zero-point correction 0.044774 Eh
Thermal correction to Energy 0.056751 Eh
Thermal correction to Enthalpy 0.057695 Eh
Thermal correction to Gibbs Free Energy 0.005683 Eh
Sum of electronic and zero-point Energies -1066.610958 Eh
Sum of electronic and thermal Energies -1066.598981 Eh
Sum of electronic and thermal Enthalpies -1066.598037 Eh
Sum of electronic and thermal Free Energies -1066.650049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0008 -0.0129 0.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8938 -72.8932 -71.3274 -0.0029 -0.0060 0.0042

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