GENERAL INFO

Title: 000032546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -854.960157451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4626 0.9714 0.1301 2.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4503 -114.2853 -125.0571 0.8174 4.6251 -1.4414

JOB |

Energies

Energy Value Units
SCF Done: -854.960102955 Eh
Zero-point correction 0.398628 Eh
Thermal correction to Energy 0.417603 Eh
Thermal correction to Enthalpy 0.418547 Eh
Thermal correction to Gibbs Free Energy 0.351221 Eh
Sum of electronic and zero-point Energies -854.561475 Eh
Sum of electronic and thermal Energies -854.542500 Eh
Sum of electronic and thermal Enthalpies -854.541556 Eh
Sum of electronic and thermal Free Energies -854.608882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4444 0.9876 -0.2682 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0291 -114.1783 -125.2865 -0.8946 4.7736 0.0738

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