GENERAL INFO

Title: 000167994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 3 N 2 O 6
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: -1246.66911006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8807 0.2295 3.0211 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7644 -113.6274 -120.6536 -8.4667 -7.5828 9.6271

JOB |

Energies

Energy Value Units
SCF Done: -1246.66913232 Eh
Zero-point correction 0.222038 Eh
Thermal correction to Energy 0.241390 Eh
Thermal correction to Enthalpy 0.242335 Eh
Thermal correction to Gibbs Free Energy 0.173776 Eh
Sum of electronic and zero-point Energies -1246.447094 Eh
Sum of electronic and thermal Energies -1246.427742 Eh
Sum of electronic and thermal Enthalpies -1246.426798 Eh
Sum of electronic and thermal Free Energies -1246.495356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8797 -0.4506 2.9989 4.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8899 -114.2812 -118.7700 -1.9590 7.3767 -10.6926

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