GENERAL INFO

Title: 000141139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 F 4 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: -492.240067226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5407 0.0009 1.8337 1.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0448 -34.8874 -29.5712 0.0008 1.0419 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -492.240069768 Eh
Zero-point correction 0.028992 Eh
Thermal correction to Energy 0.034887 Eh
Thermal correction to Enthalpy 0.035831 Eh
Thermal correction to Gibbs Free Energy -0.001114 Eh
Sum of electronic and zero-point Energies -492.211078 Eh
Sum of electronic and thermal Energies -492.205183 Eh
Sum of electronic and thermal Enthalpies -492.204239 Eh
Sum of electronic and thermal Free Energies -492.241184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4969 0.0001 1.8461 1.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1014 -34.8875 -29.6232 0.0002 -0.8784 -0.0009

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