GENERAL INFO

Title: 000067807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 7 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: -907.590555825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9008 -2.1182 0.2630 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7829 -70.3478 -67.8071 -1.6367 -0.6540 1.4089

JOB |

Energies

Energy Value Units
SCF Done: -907.590554650 Eh
Zero-point correction 0.089105 Eh
Thermal correction to Energy 0.101646 Eh
Thermal correction to Enthalpy 0.102590 Eh
Thermal correction to Gibbs Free Energy 0.049943 Eh
Sum of electronic and zero-point Energies -907.501450 Eh
Sum of electronic and thermal Energies -907.488909 Eh
Sum of electronic and thermal Enthalpies -907.487965 Eh
Sum of electronic and thermal Free Energies -907.540612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9801 2.0966 0.1036 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7566 -70.7579 -67.5858 -1.3661 0.8181 -1.2961

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