GENERAL INFO

Title: 000164165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 1 N 2 O 1
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: -1057.93063530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1454 0.2364 2.3257 4.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2114 -126.6367 -140.1574 -0.5625 -14.2081 5.6028

JOB |

Energies

Energy Value Units
SCF Done: -1057.93064258 Eh
Zero-point correction 0.362357 Eh
Thermal correction to Energy 0.384308 Eh
Thermal correction to Enthalpy 0.385252 Eh
Thermal correction to Gibbs Free Energy 0.308915 Eh
Sum of electronic and zero-point Energies -1057.568285 Eh
Sum of electronic and thermal Energies -1057.546334 Eh
Sum of electronic and thermal Enthalpies -1057.545390 Eh
Sum of electronic and thermal Free Energies -1057.621728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1251 -0.1686 -2.3672 4.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9435 -126.6166 -140.3868 0.2386 14.5348 5.7252

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