GENERAL INFO

Title: 000140188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 11 N 5
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: -1446.26946686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 -0.1812 0.1075 0.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9547 -100.0875 -99.1641 -0.9841 0.0071 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -1446.26947085 Eh
Zero-point correction 0.054425 Eh
Thermal correction to Energy 0.073452 Eh
Thermal correction to Enthalpy 0.074396 Eh
Thermal correction to Gibbs Free Energy 0.006269 Eh
Sum of electronic and zero-point Energies -1446.215046 Eh
Sum of electronic and thermal Energies -1446.196019 Eh
Sum of electronic and thermal Enthalpies -1446.195075 Eh
Sum of electronic and thermal Free Energies -1446.263201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0247 -0.1919 -0.0866 0.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9908 -100.1732 -99.0436 0.9270 0.0367 -0.5334

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