GENERAL INFO

Title: 000145366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 2 N 7 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: -1717.11620261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2424 -1.9518 -0.1845 2.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8556 -157.9839 -160.0260 14.7198 2.9027 1.4396

JOB |

Energies

Energy Value Units
SCF Done: -1717.11619982 Eh
Zero-point correction 0.198282 Eh
Thermal correction to Energy 0.225996 Eh
Thermal correction to Enthalpy 0.226940 Eh
Thermal correction to Gibbs Free Energy 0.133090 Eh
Sum of electronic and zero-point Energies -1716.917918 Eh
Sum of electronic and thermal Energies -1716.890204 Eh
Sum of electronic and thermal Enthalpies -1716.889259 Eh
Sum of electronic and thermal Free Energies -1716.983110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2383 1.9579 0.1680 2.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9583 -157.9011 -160.0797 -14.5567 -3.3529 1.3100

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