GENERAL INFO

Title: 000059099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 12 N 2 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: -1882.48127592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1702 -4.2318 -1.0110 4.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5930 -148.3666 -158.6246 3.1507 -1.6763 -0.1881

JOB |

Energies

Energy Value Units
SCF Done: -1882.48134336 Eh
Zero-point correction 0.242020 Eh
Thermal correction to Energy 0.270760 Eh
Thermal correction to Enthalpy 0.271704 Eh
Thermal correction to Gibbs Free Energy 0.181793 Eh
Sum of electronic and zero-point Energies -1882.239324 Eh
Sum of electronic and thermal Energies -1882.210583 Eh
Sum of electronic and thermal Enthalpies -1882.209639 Eh
Sum of electronic and thermal Free Energies -1882.299550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9463 3.6351 -2.5771 4.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4104 -147.9009 -157.9982 3.0533 0.0543 -2.8900

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