GENERAL INFO

Title: 000003360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 3 N 2 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: -1480.52174123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9247 -2.0171 -2.8595 10.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4420 -129.2654 -172.2039 25.4008 1.5393 3.5651

JOB |

Energies

Energy Value Units
SCF Done: -1480.52174920 Eh
Zero-point correction 0.337501 Eh
Thermal correction to Energy 0.363523 Eh
Thermal correction to Enthalpy 0.364467 Eh
Thermal correction to Gibbs Free Energy 0.278049 Eh
Sum of electronic and zero-point Energies -1480.184249 Eh
Sum of electronic and thermal Energies -1480.158227 Eh
Sum of electronic and thermal Enthalpies -1480.157282 Eh
Sum of electronic and thermal Free Energies -1480.243700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9483 -1.6281 -3.0222 10.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6177 -131.3863 -171.5347 25.4532 2.8687 5.3734

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