GENERAL INFO

Title: 000179796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 F 3 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: -1425.43337681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7976 1.9502 1.9754 4.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6239 -146.3603 -158.5297 -0.8536 -32.8801 -7.2195

JOB |

Energies

Energy Value Units
SCF Done: -1425.43336129 Eh
Zero-point correction 0.332410 Eh
Thermal correction to Energy 0.358885 Eh
Thermal correction to Enthalpy 0.359830 Eh
Thermal correction to Gibbs Free Energy 0.269908 Eh
Sum of electronic and zero-point Energies -1425.100952 Eh
Sum of electronic and thermal Energies -1425.074476 Eh
Sum of electronic and thermal Enthalpies -1425.073532 Eh
Sum of electronic and thermal Free Energies -1425.163454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6945 -2.7887 -0.8373 4.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5815 -154.5739 -148.4317 16.5918 27.9136 -7.9189

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