GENERAL INFO

Title: 000129799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 F 3 N 2 O 7
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: -1441.94606450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7668 -1.1577 2.7325 6.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7510 -155.5450 -138.4010 -0.4374 -0.3518 -6.0625

JOB |

Energies

Energy Value Units
SCF Done: -1441.94591158 Eh
Zero-point correction 0.353542 Eh
Thermal correction to Energy 0.380526 Eh
Thermal correction to Enthalpy 0.381470 Eh
Thermal correction to Gibbs Free Energy 0.292929 Eh
Sum of electronic and zero-point Energies -1441.592369 Eh
Sum of electronic and thermal Energies -1441.565386 Eh
Sum of electronic and thermal Enthalpies -1441.564442 Eh
Sum of electronic and thermal Free Energies -1441.652983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7322 2.5669 -1.6185 6.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5459 -150.7059 -143.8432 -2.9742 -3.4600 -10.3578

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