GENERAL INFO

Title: 000068155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -270.965227606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6527 -3.9105 0.4165 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7429 -28.3398 -27.0125 -1.2994 2.2786 0.4959

JOB |

Energies

Energy Value Units
SCF Done: -270.965232261 Eh
Zero-point correction 0.065527 Eh
Thermal correction to Energy 0.070844 Eh
Thermal correction to Enthalpy 0.071788 Eh
Thermal correction to Gibbs Free Energy 0.036782 Eh
Sum of electronic and zero-point Energies -270.899705 Eh
Sum of electronic and thermal Energies -270.894389 Eh
Sum of electronic and thermal Enthalpies -270.893444 Eh
Sum of electronic and thermal Free Energies -270.928450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4560 4.0426 0.3581 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7900 -28.5301 -26.9422 -0.1237 -2.1044 -0.3496

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