GENERAL INFO

Title: 000127941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1366.85755667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5843 -1.8473 -0.4107 7.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1624 -163.4290 -166.5726 19.2942 7.8741 -7.5224

JOB |

Energies

Energy Value Units
SCF Done: -1366.85750084 Eh
Zero-point correction 0.383724 Eh
Thermal correction to Energy 0.408426 Eh
Thermal correction to Enthalpy 0.409370 Eh
Thermal correction to Gibbs Free Energy 0.323224 Eh
Sum of electronic and zero-point Energies -1366.473776 Eh
Sum of electronic and thermal Energies -1366.449075 Eh
Sum of electronic and thermal Enthalpies -1366.448131 Eh
Sum of electronic and thermal Free Energies -1366.534277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5918 1.7601 0.6087 7.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3240 -161.8883 -168.1785 -19.1210 -9.7426 -7.0814

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