GENERAL INFO

Title: 000018584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1126.02792617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2509 -0.2730 -3.0527 3.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7066 -122.4546 -127.2852 -4.3789 -3.3311 -2.5263

JOB |

Energies

Energy Value Units
SCF Done: -1126.02785601 Eh
Zero-point correction 0.339721 Eh
Thermal correction to Energy 0.362093 Eh
Thermal correction to Enthalpy 0.363037 Eh
Thermal correction to Gibbs Free Energy 0.283886 Eh
Sum of electronic and zero-point Energies -1125.688135 Eh
Sum of electronic and thermal Energies -1125.665763 Eh
Sum of electronic and thermal Enthalpies -1125.664819 Eh
Sum of electronic and thermal Free Energies -1125.743970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5039 0.9359 -2.7048 3.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9725 -127.6531 -127.0158 -10.1859 0.2206 2.5455

Report data Creative Commons License
This HTML file Creative Commons License