GENERAL INFO

Title: 000195009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 2 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: -1360.49427161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9552 6.4881 -2.7692 9.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8339 -161.1570 -151.6439 -3.7664 -6.9293 -6.1455

JOB |

Energies

Energy Value Units
SCF Done: -1360.49413237 Eh
Zero-point correction 0.353054 Eh
Thermal correction to Energy 0.377210 Eh
Thermal correction to Enthalpy 0.378154 Eh
Thermal correction to Gibbs Free Energy 0.297666 Eh
Sum of electronic and zero-point Energies -1360.141078 Eh
Sum of electronic and thermal Energies -1360.116922 Eh
Sum of electronic and thermal Enthalpies -1360.115978 Eh
Sum of electronic and thermal Free Energies -1360.196467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0276 6.7734 -1.6934 9.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5807 -159.8263 -153.0723 -1.9406 -6.8389 -7.5440

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