GENERAL INFO

Title: 000267324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20F3N3O10
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: -1911.82229725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3247 3.1094 -2.4740 7.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6363 -226.3537 -183.1510 -5.1047 3.2424 4.2373

JOB |

Energies

Energy Value Units
SCF Done: -1911.82234812 Eh
Zero-point correction 0.386189 Eh
Thermal correction to Energy 0.420868 Eh
Thermal correction to Enthalpy 0.421813 Eh
Thermal correction to Gibbs Free Energy 0.312579 Eh
Sum of electronic and zero-point Energies -1911.436159 Eh
Sum of electronic and thermal Energies -1911.401480 Eh
Sum of electronic and thermal Enthalpies -1911.400536 Eh
Sum of electronic and thermal Free Energies -1911.509770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7889 1.9011 -4.3213 7.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8256 -223.5213 -186.4742 -6.4962 -2.8470 11.0066

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