GENERAL INFO

Title: 000250414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157273
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: -864.423711586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6238 -0.6251 1.7502 2.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3465 -113.0917 -118.5585 8.8467 -0.9077 4.2027

JOB |

Energies

Energy Value Units
SCF Done: -864.423705982 Eh
Zero-point correction 0.340141 Eh
Thermal correction to Energy 0.360028 Eh
Thermal correction to Enthalpy 0.360972 Eh
Thermal correction to Gibbs Free Energy 0.291012 Eh
Sum of electronic and zero-point Energies -864.083565 Eh
Sum of electronic and thermal Energies -864.063678 Eh
Sum of electronic and thermal Enthalpies -864.062734 Eh
Sum of electronic and thermal Free Energies -864.132694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7408 0.5245 -1.6683 2.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1911 -110.9941 -117.5900 -9.7311 0.6767 4.6257

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