GENERAL INFO

Title: 000059950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -867.626091573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7296 -3.1814 -2.7218 4.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2895 -111.6578 -108.8502 -2.5434 1.5877 1.0561

JOB |

Energies

Energy Value Units
SCF Done: -867.626090790 Eh
Zero-point correction 0.333537 Eh
Thermal correction to Energy 0.353482 Eh
Thermal correction to Enthalpy 0.354426 Eh
Thermal correction to Gibbs Free Energy 0.284013 Eh
Sum of electronic and zero-point Energies -867.292554 Eh
Sum of electronic and thermal Energies -867.272609 Eh
Sum of electronic and thermal Enthalpies -867.271665 Eh
Sum of electronic and thermal Free Energies -867.342078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8760 -3.0097 2.7665 4.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1391 -111.7903 -108.6766 2.3118 1.2917 -0.7532

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