GENERAL INFO

Title: 000261235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22F2N4O2
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: -1038.42101125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 1.7266 0.0022 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9418 -122.3114 -126.6266 0.0180 1.2730 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1038.42101289 Eh
Zero-point correction 0.350044 Eh
Thermal correction to Energy 0.371930 Eh
Thermal correction to Enthalpy 0.372874 Eh
Thermal correction to Gibbs Free Energy 0.293892 Eh
Sum of electronic and zero-point Energies -1038.070969 Eh
Sum of electronic and thermal Energies -1038.049083 Eh
Sum of electronic and thermal Enthalpies -1038.048139 Eh
Sum of electronic and thermal Free Energies -1038.127120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.7266 -0.0071 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9259 -121.9712 -126.6419 0.0244 1.2440 -0.0248

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