GENERAL INFO

Title: 000071153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 F 3 N 4 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: -1137.31303254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3508 -0.3488 2.0978 8.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0973 -126.3885 -130.8907 24.5484 -21.2907 -4.8524

JOB |

Energies

Energy Value Units
SCF Done: -1137.31295479 Eh
Zero-point correction 0.325170 Eh
Thermal correction to Energy 0.346037 Eh
Thermal correction to Enthalpy 0.346982 Eh
Thermal correction to Gibbs Free Energy 0.272491 Eh
Sum of electronic and zero-point Energies -1136.987785 Eh
Sum of electronic and thermal Energies -1136.966917 Eh
Sum of electronic and thermal Enthalpies -1136.965973 Eh
Sum of electronic and thermal Free Energies -1137.040464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2849 -1.7492 -1.5968 8.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5508 -121.6869 -134.3250 -32.3265 -1.5291 -0.4910

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