GENERAL INFO

Title: 000018484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -944.932594452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 -0.6787 2.0726 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4662 -129.1895 -120.8111 4.1754 -1.0466 4.4473

JOB |

Energies

Energy Value Units
SCF Done: -944.932564626 Eh
Zero-point correction 0.370628 Eh
Thermal correction to Energy 0.390096 Eh
Thermal correction to Enthalpy 0.391040 Eh
Thermal correction to Gibbs Free Energy 0.319916 Eh
Sum of electronic and zero-point Energies -944.561936 Eh
Sum of electronic and thermal Energies -944.542469 Eh
Sum of electronic and thermal Enthalpies -944.541525 Eh
Sum of electronic and thermal Free Energies -944.612649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4577 -0.8506 -1.9780 2.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8084 -129.4587 -120.3158 -3.9679 -1.2173 -3.9780

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