GENERAL INFO

Title: 000144914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 2 N 6 O 11
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: -1586.84568327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2254 -0.2847 -1.3668 1.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3267 -160.1227 -152.2961 -3.8636 3.3870 -4.5372

JOB |

Energies

Energy Value Units
SCF Done: -1586.84567373 Eh
Zero-point correction 0.193290 Eh
Thermal correction to Energy 0.219159 Eh
Thermal correction to Enthalpy 0.220103 Eh
Thermal correction to Gibbs Free Energy 0.130418 Eh
Sum of electronic and zero-point Energies -1586.652384 Eh
Sum of electronic and thermal Energies -1586.626515 Eh
Sum of electronic and thermal Enthalpies -1586.625571 Eh
Sum of electronic and thermal Free Energies -1586.715256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2614 -0.7529 1.1683 1.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4214 -162.4685 -150.3066 2.8161 3.7430 0.9699

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