GENERAL INFO

Title: 000068909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 2 N 1 O 5
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: -1326.28870799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9580 0.7633 -1.7321 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5721 -135.2454 -139.5017 -1.6787 -4.8796 -12.9158

JOB |

Energies

Energy Value Units
SCF Done: -1326.28856358 Eh
Zero-point correction 0.340510 Eh
Thermal correction to Energy 0.366575 Eh
Thermal correction to Enthalpy 0.367519 Eh
Thermal correction to Gibbs Free Energy 0.282078 Eh
Sum of electronic and zero-point Energies -1325.948054 Eh
Sum of electronic and thermal Energies -1325.921988 Eh
Sum of electronic and thermal Enthalpies -1325.921044 Eh
Sum of electronic and thermal Free Energies -1326.006486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2513 2.0842 0.3028 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8373 -145.7366 -141.4145 14.3865 4.2005 12.8890

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