GENERAL INFO

Title: 000052526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33914
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: -909.061930503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6339 -2.2915 2.9592 4.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8012 -124.7988 -116.3870 7.3036 -10.3818 -2.7882

JOB |

Energies

Energy Value Units
SCF Done: -909.061905174 Eh
Zero-point correction 0.394356 Eh
Thermal correction to Energy 0.414670 Eh
Thermal correction to Enthalpy 0.415614 Eh
Thermal correction to Gibbs Free Energy 0.344432 Eh
Sum of electronic and zero-point Energies -908.667549 Eh
Sum of electronic and thermal Energies -908.647235 Eh
Sum of electronic and thermal Enthalpies -908.646291 Eh
Sum of electronic and thermal Free Energies -908.717473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5332 2.3951 2.9647 4.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8576 -125.7609 -115.8895 7.8084 10.7720 2.1153

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