GENERAL INFO

Title: 000010019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 F 1 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: -273.374312884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1224 -0.5869 0.4051 1.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6358 -31.5059 -28.6131 -7.7905 2.6124 0.4998

JOB |

Energies

Energy Value Units
SCF Done: -273.374324844 Eh
Zero-point correction 0.111763 Eh
Thermal correction to Energy 0.118193 Eh
Thermal correction to Enthalpy 0.119138 Eh
Thermal correction to Gibbs Free Energy 0.081794 Eh
Sum of electronic and zero-point Energies -273.262562 Eh
Sum of electronic and thermal Energies -273.256131 Eh
Sum of electronic and thermal Enthalpies -273.255187 Eh
Sum of electronic and thermal Free Energies -273.292531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1024 0.6468 0.3672 1.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0876 -32.0280 -28.5319 -7.9430 -2.0604 -0.3438

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