GENERAL INFO

Title: 000043737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 F 1 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: -790.265718422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5400 -0.7171 -1.1894 2.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0673 -97.8733 -101.4641 -4.7102 -2.1681 3.5331

JOB |

Energies

Energy Value Units
SCF Done: -790.265684301 Eh
Zero-point correction 0.297357 Eh
Thermal correction to Energy 0.315908 Eh
Thermal correction to Enthalpy 0.316852 Eh
Thermal correction to Gibbs Free Energy 0.247321 Eh
Sum of electronic and zero-point Energies -789.968327 Eh
Sum of electronic and thermal Energies -789.949776 Eh
Sum of electronic and thermal Enthalpies -789.948832 Eh
Sum of electronic and thermal Free Energies -790.018364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5615 -0.8330 -1.0610 2.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3991 -97.4682 -101.8775 -5.0808 -2.0415 3.3253

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