GENERAL INFO

Title: 000273740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19FN2O3
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: -864.575977781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1267 1.8678 -0.6069 1.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1338 -106.0262 -100.3880 5.5102 -5.6952 -3.0510

JOB |

Energies

Energy Value Units
SCF Done: -864.575940879 Eh
Zero-point correction 0.298985 Eh
Thermal correction to Energy 0.317708 Eh
Thermal correction to Enthalpy 0.318652 Eh
Thermal correction to Gibbs Free Energy 0.248136 Eh
Sum of electronic and zero-point Energies -864.276956 Eh
Sum of electronic and thermal Energies -864.258233 Eh
Sum of electronic and thermal Enthalpies -864.257289 Eh
Sum of electronic and thermal Free Energies -864.327805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1224 1.9405 -0.3059 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1967 -105.2857 -101.3980 6.4641 -4.7377 -3.7583

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