GENERAL INFO

Title: 000038954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 F 1 N 2
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: -830.559954482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2185 2.4500 0.1183 5.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6017 -107.8550 -115.6801 -8.8353 -1.7910 0.1350

JOB |

Energies

Energy Value Units
SCF Done: -830.559951588 Eh
Zero-point correction 0.337737 Eh
Thermal correction to Energy 0.355845 Eh
Thermal correction to Enthalpy 0.356789 Eh
Thermal correction to Gibbs Free Energy 0.290792 Eh
Sum of electronic and zero-point Energies -830.222215 Eh
Sum of electronic and thermal Energies -830.204107 Eh
Sum of electronic and thermal Enthalpies -830.203163 Eh
Sum of electronic and thermal Free Energies -830.269159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8721 3.0793 0.1639 5.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8548 -110.4782 -115.6068 10.4325 -1.0803 0.0302

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