GENERAL INFO

Title: 000289077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9F18N2
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: -2247.41561092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 0.1432 0.0164 0.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4291 -164.4716 -164.6192 -0.0115 -2.7015 -0.1796

JOB |

Energies

Energy Value Units
SCF Done: -2247.41572134 Eh
Zero-point correction 0.105129 Eh
Thermal correction to Energy 0.133601 Eh
Thermal correction to Enthalpy 0.134546 Eh
Thermal correction to Gibbs Free Energy 0.043951 Eh
Sum of electronic and zero-point Energies -2247.310592 Eh
Sum of electronic and thermal Energies -2247.282120 Eh
Sum of electronic and thermal Enthalpies -2247.281176 Eh
Sum of electronic and thermal Free Energies -2247.371770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 0.1441 -0.0065 0.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5550 -164.4791 -164.4788 -0.0020 -2.6363 0.0095

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