GENERAL INFO

Title: 000131312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 F 3 N 1 O 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: -1124.86015074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6882 -1.7958 -0.0776 6.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5878 -121.4748 -131.0063 -5.5751 -1.9605 0.5019

JOB |

Energies

Energy Value Units
SCF Done: -1124.86014627 Eh
Zero-point correction 0.320263 Eh
Thermal correction to Energy 0.340152 Eh
Thermal correction to Enthalpy 0.341096 Eh
Thermal correction to Gibbs Free Energy 0.270563 Eh
Sum of electronic and zero-point Energies -1124.539883 Eh
Sum of electronic and thermal Energies -1124.519994 Eh
Sum of electronic and thermal Enthalpies -1124.519050 Eh
Sum of electronic and thermal Free Energies -1124.589584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4549 2.4022 -0.7254 6.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1326 -121.6392 -130.6803 -1.3710 0.3358 -1.5233

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