GENERAL INFO

Title: 000068332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 F 2 N 2 O 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: -737.307958270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2394 0.2349 -5.2076 6.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3858 -93.6770 -81.1148 2.9172 -0.7098 -3.7508

JOB |

Energies

Energy Value Units
SCF Done: -737.307937946 Eh
Zero-point correction 0.270545 Eh
Thermal correction to Energy 0.286643 Eh
Thermal correction to Enthalpy 0.287588 Eh
Thermal correction to Gibbs Free Energy 0.223852 Eh
Sum of electronic and zero-point Energies -737.037393 Eh
Sum of electronic and thermal Energies -737.021295 Eh
Sum of electronic and thermal Enthalpies -737.020350 Eh
Sum of electronic and thermal Free Energies -737.084086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4486 -0.3712 5.0217 6.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9173 -93.9668 -81.6829 -1.8848 0.9492 -4.0581

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