GENERAL INFO

Title: 000050618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 F 1 N 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: -815.702923544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3545 0.0940 0.6521 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5285 -113.5933 -107.8883 -3.9545 -0.9746 0.9861

JOB |

Energies

Energy Value Units
SCF Done: -815.702943362 Eh
Zero-point correction 0.373084 Eh
Thermal correction to Energy 0.390986 Eh
Thermal correction to Enthalpy 0.391931 Eh
Thermal correction to Gibbs Free Energy 0.326101 Eh
Sum of electronic and zero-point Energies -815.329859 Eh
Sum of electronic and thermal Energies -815.311957 Eh
Sum of electronic and thermal Enthalpies -815.311013 Eh
Sum of electronic and thermal Free Energies -815.376842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3529 -0.2064 -0.6303 2.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6022 -113.9562 -107.8676 4.6918 0.7933 1.0616

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