GENERAL INFO

Title: 000241471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.450737283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0462 -0.5687 1.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5195 -113.3147 -124.2848 0.0009 0.0058 -0.2312

JOB |

Energies

Energy Value Units
SCF Done: -864.450744670 Eh
Zero-point correction 0.338916 Eh
Thermal correction to Energy 0.359324 Eh
Thermal correction to Enthalpy 0.360268 Eh
Thermal correction to Gibbs Free Energy 0.289006 Eh
Sum of electronic and zero-point Energies -864.111829 Eh
Sum of electronic and thermal Energies -864.091421 Eh
Sum of electronic and thermal Enthalpies -864.090476 Eh
Sum of electronic and thermal Free Energies -864.161739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0226 0.6099 1.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5191 -113.4715 -124.3705 0.0003 0.0008 -0.0878

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