GENERAL INFO

Title: 000173469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 F 3 N 2 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: -912.560722872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1740 -3.4450 0.3948 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5681 -106.9104 -102.5501 -4.1474 -1.3658 0.2647

JOB |

Energies

Energy Value Units
SCF Done: -912.560649876 Eh
Zero-point correction 0.275460 Eh
Thermal correction to Energy 0.292269 Eh
Thermal correction to Enthalpy 0.293213 Eh
Thermal correction to Gibbs Free Energy 0.228844 Eh
Sum of electronic and zero-point Energies -912.285190 Eh
Sum of electronic and thermal Energies -912.268381 Eh
Sum of electronic and thermal Enthalpies -912.267437 Eh
Sum of electronic and thermal Free Energies -912.331806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -3.3832 -0.7244 3.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3601 -106.6739 -102.6479 3.8123 -1.3044 -0.8120

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