GENERAL INFO

Title: 000056798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 2
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: -865.645684627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1205 -3.8339 -0.7171 4.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9929 -124.5464 -120.3427 9.8702 2.5904 -1.6079

JOB |

Energies

Energy Value Units
SCF Done: -865.645721654 Eh
Zero-point correction 0.366597 Eh
Thermal correction to Energy 0.385252 Eh
Thermal correction to Enthalpy 0.386196 Eh
Thermal correction to Gibbs Free Energy 0.318509 Eh
Sum of electronic and zero-point Energies -865.279125 Eh
Sum of electronic and thermal Energies -865.260470 Eh
Sum of electronic and thermal Enthalpies -865.259525 Eh
Sum of electronic and thermal Free Energies -865.327213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1383 3.8924 0.1520 4.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6638 -125.3000 -119.8674 10.3952 -0.1732 0.5108

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