GENERAL INFO

Title: 000053404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 3 N 2 O 5
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: -1521.09976350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5546 -4.0267 -2.8480 4.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3490 -168.3749 -172.6131 -4.3754 -4.0643 -5.2738

JOB |

Energies

Energy Value Units
SCF Done: -1521.09973715 Eh
Zero-point correction 0.401609 Eh
Thermal correction to Energy 0.430764 Eh
Thermal correction to Enthalpy 0.431708 Eh
Thermal correction to Gibbs Free Energy 0.336367 Eh
Sum of electronic and zero-point Energies -1520.698128 Eh
Sum of electronic and thermal Energies -1520.668973 Eh
Sum of electronic and thermal Enthalpies -1520.668029 Eh
Sum of electronic and thermal Free Energies -1520.763371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7229 -4.0154 -2.8259 4.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8147 -168.2859 -172.8474 -4.0502 -4.0831 -5.4863

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