GENERAL INFO

Title: 000145905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 F 1 N 4 O 4
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: -1239.22195909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5142 5.9621 1.2765 11.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8403 -152.8034 -144.4572 -4.4751 5.9419 4.2991

JOB |

Energies

Energy Value Units
SCF Done: -1239.22193451 Eh
Zero-point correction 0.340153 Eh
Thermal correction to Energy 0.363820 Eh
Thermal correction to Enthalpy 0.364765 Eh
Thermal correction to Gibbs Free Energy 0.285752 Eh
Sum of electronic and zero-point Energies -1238.881782 Eh
Sum of electronic and thermal Energies -1238.858114 Eh
Sum of electronic and thermal Enthalpies -1238.857170 Eh
Sum of electronic and thermal Free Energies -1238.936182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5833 5.8512 1.2717 11.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0578 -153.6844 -143.8643 -4.1400 5.6856 3.6739

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