GENERAL INFO

Title: 000071455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 F 1 N 3 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: -1379.03846914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9054 -5.3554 -2.2097 9.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6311 -173.7081 -166.2954 -6.3954 6.4063 -0.9593

JOB |

Energies

Energy Value Units
SCF Done: -1379.03834096 Eh
Zero-point correction 0.440768 Eh
Thermal correction to Energy 0.469862 Eh
Thermal correction to Enthalpy 0.470807 Eh
Thermal correction to Gibbs Free Energy 0.378222 Eh
Sum of electronic and zero-point Energies -1378.597573 Eh
Sum of electronic and thermal Energies -1378.568479 Eh
Sum of electronic and thermal Enthalpies -1378.567534 Eh
Sum of electronic and thermal Free Energies -1378.660119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9308 4.8171 3.1557 9.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2033 -173.6892 -167.4468 8.7924 -4.0386 -2.8288

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