GENERAL INFO

Title: 000295485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21F3N2O5
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: -1291.71491973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3510 2.1647 -2.5318 7.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1278 -114.6919 -138.5736 -8.8970 -14.6032 2.2959

JOB |

Energies

Energy Value Units
SCF Done: -1291.71490587 Eh
Zero-point correction 0.343507 Eh
Thermal correction to Energy 0.369277 Eh
Thermal correction to Enthalpy 0.370221 Eh
Thermal correction to Gibbs Free Energy 0.285155 Eh
Sum of electronic and zero-point Energies -1291.371399 Eh
Sum of electronic and thermal Energies -1291.345629 Eh
Sum of electronic and thermal Enthalpies -1291.344685 Eh
Sum of electronic and thermal Free Energies -1291.429750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1170 0.4993 0.7320 7.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0551 -126.4745 -132.6292 24.1623 3.4465 1.2300

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