GENERAL INFO

Title: 000112296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 F 13 N 1 O 3
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: -1882.53082252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7296 -2.7335 -1.6149 4.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2723 -130.8169 -144.9238 18.7787 3.9503 5.0425

JOB |

Energies

Energy Value Units
SCF Done: -1882.53077876 Eh
Zero-point correction 0.115696 Eh
Thermal correction to Energy 0.141164 Eh
Thermal correction to Enthalpy 0.142108 Eh
Thermal correction to Gibbs Free Energy 0.054979 Eh
Sum of electronic and zero-point Energies -1882.415083 Eh
Sum of electronic and thermal Energies -1882.389615 Eh
Sum of electronic and thermal Enthalpies -1882.388671 Eh
Sum of electronic and thermal Free Energies -1882.475800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7694 -3.0332 0.8068 4.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0745 -129.2898 -146.3639 -19.4018 -1.9090 -0.3383

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