GENERAL INFO

Title: 000121939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 F 2 N 4 O 2
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: -843.314223161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6447 1.6327 -0.8095 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3159 -85.6515 -84.8213 2.2212 1.6066 -7.5232

JOB |

Energies

Energy Value Units
SCF Done: -843.314197411 Eh
Zero-point correction 0.227044 Eh
Thermal correction to Energy 0.244569 Eh
Thermal correction to Enthalpy 0.245513 Eh
Thermal correction to Gibbs Free Energy 0.179721 Eh
Sum of electronic and zero-point Energies -843.087154 Eh
Sum of electronic and thermal Energies -843.069629 Eh
Sum of electronic and thermal Enthalpies -843.068684 Eh
Sum of electronic and thermal Free Energies -843.134477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6595 -1.6625 -0.6007 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6431 -83.4306 -86.8660 1.8739 -1.9492 7.3420

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