GENERAL INFO

Title: 000130128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 1 N 3 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: -1299.41111786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2334 -4.9925 0.9457 6.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4284 -162.1255 -152.2714 -9.7229 3.2264 -1.2493

JOB |

Energies

Energy Value Units
SCF Done: -1299.41105921 Eh
Zero-point correction 0.366145 Eh
Thermal correction to Energy 0.390144 Eh
Thermal correction to Enthalpy 0.391088 Eh
Thermal correction to Gibbs Free Energy 0.312424 Eh
Sum of electronic and zero-point Energies -1299.044914 Eh
Sum of electronic and thermal Energies -1299.020915 Eh
Sum of electronic and thermal Enthalpies -1299.019971 Eh
Sum of electronic and thermal Free Energies -1299.098636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2311 5.0794 -0.2157 6.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3224 -161.7097 -152.7742 10.6478 -1.6393 -2.8058

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