GENERAL INFO

Title: 000038956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -909.064173556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7846 3.1383 0.2505 5.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6692 -122.2366 -129.2888 -11.6477 -3.4589 -0.5477

JOB |

Energies

Energy Value Units
SCF Done: -909.064182065 Eh
Zero-point correction 0.393639 Eh
Thermal correction to Energy 0.414513 Eh
Thermal correction to Enthalpy 0.415457 Eh
Thermal correction to Gibbs Free Energy 0.342336 Eh
Sum of electronic and zero-point Energies -908.670543 Eh
Sum of electronic and thermal Energies -908.649669 Eh
Sum of electronic and thermal Enthalpies -908.648725 Eh
Sum of electronic and thermal Free Energies -908.721846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4991 3.5217 0.3957 5.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4138 -124.7912 -128.9355 13.3659 -1.1675 0.5562

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