GENERAL INFO

Title: 000122033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 3 N 6 O 1
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: -1515.34608036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7942 9.0139 0.7479 9.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7293 -178.3380 -182.4752 9.9160 1.2906 -5.0647

JOB |

Energies

Energy Value Units
SCF Done: -1515.34598217 Eh
Zero-point correction 0.417115 Eh
Thermal correction to Energy 0.445402 Eh
Thermal correction to Enthalpy 0.446346 Eh
Thermal correction to Gibbs Free Energy 0.355114 Eh
Sum of electronic and zero-point Energies -1514.928867 Eh
Sum of electronic and thermal Energies -1514.900581 Eh
Sum of electronic and thermal Enthalpies -1514.899636 Eh
Sum of electronic and thermal Free Energies -1514.990868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5546 7.7950 -1.8769 9.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5897 -167.9908 -182.7182 -9.4857 4.2939 0.5891

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