GENERAL INFO

Title: 000293401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18F6N2O
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: -1250.44941645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0289 -1.5004 3.5023 8.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6854 -127.3914 -120.5352 0.0394 4.4365 -3.1833

JOB |

Energies

Energy Value Units
SCF Done: -1250.44943718 Eh
Zero-point correction 0.297437 Eh
Thermal correction to Energy 0.319015 Eh
Thermal correction to Enthalpy 0.319959 Eh
Thermal correction to Gibbs Free Energy 0.244212 Eh
Sum of electronic and zero-point Energies -1250.152000 Eh
Sum of electronic and thermal Energies -1250.130422 Eh
Sum of electronic and thermal Enthalpies -1250.129478 Eh
Sum of electronic and thermal Free Energies -1250.205225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1785 -2.4304 -2.4877 8.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3402 -125.0767 -122.0433 1.0546 3.4397 4.8096

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