GENERAL INFO

Title: 000071255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 F 1 N 5 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: -1412.16593191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5242 -3.3913 1.8406 4.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1546 -176.7059 -173.8625 -6.2076 -6.3796 -5.6105

JOB |

Energies

Energy Value Units
SCF Done: -1412.16596202 Eh
Zero-point correction 0.429229 Eh
Thermal correction to Energy 0.456820 Eh
Thermal correction to Enthalpy 0.457764 Eh
Thermal correction to Gibbs Free Energy 0.367665 Eh
Sum of electronic and zero-point Energies -1411.736733 Eh
Sum of electronic and thermal Energies -1411.709142 Eh
Sum of electronic and thermal Enthalpies -1411.708198 Eh
Sum of electronic and thermal Free Energies -1411.798297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4020 -3.3540 -1.9995 4.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0349 -177.6548 -173.1574 7.0031 -5.6358 5.4994

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