GENERAL INFO

Title: 000201404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 3 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: -1050.90311552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8993 1.8011 -1.8776 3.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6524 -122.1968 -133.1256 13.6488 -7.4756 -1.4390

JOB |

Energies

Energy Value Units
SCF Done: -1050.90306193 Eh
Zero-point correction 0.336314 Eh
Thermal correction to Energy 0.357557 Eh
Thermal correction to Enthalpy 0.358501 Eh
Thermal correction to Gibbs Free Energy 0.281833 Eh
Sum of electronic and zero-point Energies -1050.566748 Eh
Sum of electronic and thermal Energies -1050.545505 Eh
Sum of electronic and thermal Enthalpies -1050.544561 Eh
Sum of electronic and thermal Free Energies -1050.621229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9633 2.3664 0.8915 3.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5895 -122.0271 -132.2536 -14.6572 -0.6892 -2.6376

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