GENERAL INFO

Title: 000157495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 N 1 O 4
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: -1389.54203805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3986 0.2582 -1.5241 2.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9966 -164.5335 -158.6291 -31.7669 1.8473 -0.3107

JOB |

Energies

Energy Value Units
SCF Done: -1389.54197245 Eh
Zero-point correction 0.356279 Eh
Thermal correction to Energy 0.383383 Eh
Thermal correction to Enthalpy 0.384328 Eh
Thermal correction to Gibbs Free Energy 0.291421 Eh
Sum of electronic and zero-point Energies -1389.185694 Eh
Sum of electronic and thermal Energies -1389.158589 Eh
Sum of electronic and thermal Enthalpies -1389.157645 Eh
Sum of electronic and thermal Free Energies -1389.250551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5583 0.3553 -1.2124 2.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3030 -146.6512 -162.6331 -26.6869 14.5817 1.1777

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