GENERAL INFO

Title: 000071301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 F 2 N 1 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: -1406.92290042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9411 -1.9298 -0.4299 2.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8248 -174.3167 -158.1782 6.9089 3.7428 -5.2821

JOB |

Energies

Energy Value Units
SCF Done: -1406.92287052 Eh
Zero-point correction 0.432451 Eh
Thermal correction to Energy 0.459220 Eh
Thermal correction to Enthalpy 0.460164 Eh
Thermal correction to Gibbs Free Energy 0.372299 Eh
Sum of electronic and zero-point Energies -1406.490419 Eh
Sum of electronic and thermal Energies -1406.463650 Eh
Sum of electronic and thermal Enthalpies -1406.462706 Eh
Sum of electronic and thermal Free Energies -1406.550571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9407 1.9546 0.3014 2.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7684 -174.7489 -157.6021 -6.9879 -4.2211 -4.1262

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