GENERAL INFO

Title: 000054893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 F 3 N 3 O 3
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: -1499.89530692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6224 4.3820 -2.2673 8.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0407 -188.9757 -173.8694 -14.6500 -5.2686 -3.9755

JOB |

Energies

Energy Value Units
SCF Done: -1499.89529031 Eh
Zero-point correction 0.378416 Eh
Thermal correction to Energy 0.404338 Eh
Thermal correction to Enthalpy 0.405282 Eh
Thermal correction to Gibbs Free Energy 0.319744 Eh
Sum of electronic and zero-point Energies -1499.516874 Eh
Sum of electronic and thermal Energies -1499.490952 Eh
Sum of electronic and thermal Enthalpies -1499.490008 Eh
Sum of electronic and thermal Free Energies -1499.575546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6992 -4.8281 -0.0776 8.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8477 -183.8853 -177.6644 -13.2124 8.9624 7.8787

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