GENERAL INFO

Title: 000196812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 F 3 N 1 O 3
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: -1273.96596413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9657 -1.1326 0.5410 2.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3041 -162.2004 -141.3184 -8.6427 16.2548 -5.0012

JOB |

Energies

Energy Value Units
SCF Done: -1273.96594541 Eh
Zero-point correction 0.306480 Eh
Thermal correction to Energy 0.328713 Eh
Thermal correction to Enthalpy 0.329657 Eh
Thermal correction to Gibbs Free Energy 0.253279 Eh
Sum of electronic and zero-point Energies -1273.659465 Eh
Sum of electronic and thermal Energies -1273.637232 Eh
Sum of electronic and thermal Enthalpies -1273.636288 Eh
Sum of electronic and thermal Free Energies -1273.712666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0500 0.9161 0.6318 2.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2190 -163.6709 -141.5016 -3.1999 -16.5333 0.5095

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