GENERAL INFO

Title: 000180151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 1 N 4 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: -1280.73564600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3411 4.5462 0.0570 7.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1612 -147.0390 -160.0338 -4.3248 -3.2871 -1.6696

JOB |

Energies

Energy Value Units
SCF Done: -1280.73562530 Eh
Zero-point correction 0.400302 Eh
Thermal correction to Energy 0.425652 Eh
Thermal correction to Enthalpy 0.426597 Eh
Thermal correction to Gibbs Free Energy 0.344909 Eh
Sum of electronic and zero-point Energies -1280.335323 Eh
Sum of electronic and thermal Energies -1280.309973 Eh
Sum of electronic and thermal Enthalpies -1280.309029 Eh
Sum of electronic and thermal Free Energies -1280.390717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3337 4.5517 0.2191 7.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7588 -146.8296 -160.1282 -4.7161 -3.5586 -1.1853

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