GENERAL INFO

Title: 000219072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19FN2O2
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: -941.597094238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7588 3.4849 -0.8707 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3577 -141.1347 -120.0176 -13.0746 6.8572 10.2958

JOB |

Energies

Energy Value Units
SCF Done: -941.597059847 Eh
Zero-point correction 0.315309 Eh
Thermal correction to Energy 0.335483 Eh
Thermal correction to Enthalpy 0.336427 Eh
Thermal correction to Gibbs Free Energy 0.263489 Eh
Sum of electronic and zero-point Energies -941.281751 Eh
Sum of electronic and thermal Energies -941.261577 Eh
Sum of electronic and thermal Enthalpies -941.260633 Eh
Sum of electronic and thermal Free Energies -941.333571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8172 -3.5282 -0.6016 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1444 -145.0165 -115.8794 15.3066 -1.1936 -1.7775

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