GENERAL INFO

Title: 000212645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22F3NO
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: -1127.28162079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5992 2.6289 -0.4307 5.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3609 -137.2664 -138.8616 6.8433 -0.6024 5.2435

JOB |

Energies

Energy Value Units
SCF Done: -1127.28161681 Eh
Zero-point correction 0.364041 Eh
Thermal correction to Energy 0.384426 Eh
Thermal correction to Enthalpy 0.385370 Eh
Thermal correction to Gibbs Free Energy 0.315006 Eh
Sum of electronic and zero-point Energies -1126.917575 Eh
Sum of electronic and thermal Energies -1126.897191 Eh
Sum of electronic and thermal Enthalpies -1126.896247 Eh
Sum of electronic and thermal Free Energies -1126.966611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6156 -2.6207 0.2814 5.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3376 -137.7741 -138.4635 -6.8469 0.4114 5.3876

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