GENERAL INFO

Title: 000131228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 F 1 N 1 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: -1349.19431571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9796 0.5159 -0.1251 1.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7820 -178.0371 -169.7781 -2.9274 -14.3686 -1.0105

JOB |

Energies

Energy Value Units
SCF Done: -1349.19425654 Eh
Zero-point correction 0.494592 Eh
Thermal correction to Energy 0.523949 Eh
Thermal correction to Enthalpy 0.524893 Eh
Thermal correction to Gibbs Free Energy 0.429696 Eh
Sum of electronic and zero-point Energies -1348.699664 Eh
Sum of electronic and thermal Energies -1348.670308 Eh
Sum of electronic and thermal Enthalpies -1348.669364 Eh
Sum of electronic and thermal Free Energies -1348.764560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9601 0.5605 0.0709 1.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6383 -177.5278 -170.3357 0.8159 -14.8624 1.4083

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