GENERAL INFO

Title: 000131431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 1 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: -1321.66750223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9156 0.9182 2.4019 3.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7065 -144.1571 -150.4330 -5.8875 8.4676 -19.3171

JOB |

Energies

Energy Value Units
SCF Done: -1321.66740670 Eh
Zero-point correction 0.395540 Eh
Thermal correction to Energy 0.422375 Eh
Thermal correction to Enthalpy 0.423319 Eh
Thermal correction to Gibbs Free Energy 0.334770 Eh
Sum of electronic and zero-point Energies -1321.271867 Eh
Sum of electronic and thermal Energies -1321.245032 Eh
Sum of electronic and thermal Enthalpies -1321.244087 Eh
Sum of electronic and thermal Free Energies -1321.332637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7406 1.2404 2.8628 3.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5441 -159.2608 -153.5393 -27.9657 7.8613 -17.8414

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