GENERAL INFO

Title: 000292532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181075
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: -864.433607296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0317 0.5188 -0.5318 2.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1741 -113.1920 -115.3470 2.7560 6.5635 4.1127

JOB |

Energies

Energy Value Units
SCF Done: -864.433605481 Eh
Zero-point correction 0.338671 Eh
Thermal correction to Energy 0.359836 Eh
Thermal correction to Enthalpy 0.360780 Eh
Thermal correction to Gibbs Free Energy 0.286590 Eh
Sum of electronic and zero-point Energies -864.094934 Eh
Sum of electronic and thermal Energies -864.073769 Eh
Sum of electronic and thermal Enthalpies -864.072825 Eh
Sum of electronic and thermal Free Energies -864.147016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0514 0.0090 0.6861 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8150 -110.8572 -118.4246 -6.1917 -4.1642 0.3772

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