GENERAL INFO

Title: 000058211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1275.40800845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6733 -1.7962 1.7288 3.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9519 -137.2420 -144.7621 0.7753 14.0465 4.7556

JOB |

Energies

Energy Value Units
SCF Done: -1275.40797573 Eh
Zero-point correction 0.340024 Eh
Thermal correction to Energy 0.365541 Eh
Thermal correction to Enthalpy 0.366485 Eh
Thermal correction to Gibbs Free Energy 0.276435 Eh
Sum of electronic and zero-point Energies -1275.067952 Eh
Sum of electronic and thermal Energies -1275.042435 Eh
Sum of electronic and thermal Enthalpies -1275.041490 Eh
Sum of electronic and thermal Free Energies -1275.131541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7045 -1.6949 -1.7819 3.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6621 -136.5764 -144.7115 -1.5535 13.4801 -4.1939

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