GENERAL INFO

Title: 000206275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22F3N
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: -1052.09446663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7623 -2.7492 0.4161 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4836 -124.3246 -134.9314 15.4980 4.2036 -1.1778

JOB |

Energies

Energy Value Units
SCF Done: -1052.09445157 Eh
Zero-point correction 0.362549 Eh
Thermal correction to Energy 0.381674 Eh
Thermal correction to Enthalpy 0.382618 Eh
Thermal correction to Gibbs Free Energy 0.314081 Eh
Sum of electronic and zero-point Energies -1051.731902 Eh
Sum of electronic and thermal Energies -1051.712778 Eh
Sum of electronic and thermal Enthalpies -1051.711834 Eh
Sum of electronic and thermal Free Energies -1051.780371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7948 2.7291 0.1837 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1313 -123.4218 -135.1637 14.8193 -5.3707 0.6315

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