GENERAL INFO

Title: 000004583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1261.34086318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5920 7.3331 -1.3178 9.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7991 -151.7679 -147.4325 3.3987 -5.2665 -2.6669

JOB |

Energies

Energy Value Units
SCF Done: -1261.34083415 Eh
Zero-point correction 0.360543 Eh
Thermal correction to Energy 0.383893 Eh
Thermal correction to Enthalpy 0.384837 Eh
Thermal correction to Gibbs Free Energy 0.307396 Eh
Sum of electronic and zero-point Energies -1260.980291 Eh
Sum of electronic and thermal Energies -1260.956941 Eh
Sum of electronic and thermal Enthalpies -1260.955997 Eh
Sum of electronic and thermal Free Energies -1261.033438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6644 7.3921 -0.1864 9.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3425 -151.0082 -147.9896 4.7682 -4.0288 -3.8129

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