GENERAL INFO

Title: 000131695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 2 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: -1190.32809771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4884 -1.3235 2.3655 2.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9500 -148.1442 -143.2987 -2.4380 -1.3076 -5.7179

JOB |

Energies

Energy Value Units
SCF Done: -1190.32806976 Eh
Zero-point correction 0.355027 Eh
Thermal correction to Energy 0.376623 Eh
Thermal correction to Enthalpy 0.377567 Eh
Thermal correction to Gibbs Free Energy 0.301216 Eh
Sum of electronic and zero-point Energies -1189.973042 Eh
Sum of electronic and thermal Energies -1189.951447 Eh
Sum of electronic and thermal Enthalpies -1189.950503 Eh
Sum of electronic and thermal Free Energies -1190.026854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5184 0.7527 2.5981 2.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7104 -150.7633 -141.2262 -3.3067 1.3448 3.8276

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