GENERAL INFO

Title: 000213341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124853
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: -864.416581853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0030 -0.3521 0.4122 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0744 -107.9135 -116.8576 2.7806 -3.6052 4.1219

JOB |

Energies

Energy Value Units
SCF Done: -864.416587091 Eh
Zero-point correction 0.339485 Eh
Thermal correction to Energy 0.359226 Eh
Thermal correction to Enthalpy 0.360170 Eh
Thermal correction to Gibbs Free Energy 0.289924 Eh
Sum of electronic and zero-point Energies -864.077102 Eh
Sum of electronic and thermal Energies -864.057361 Eh
Sum of electronic and thermal Enthalpies -864.056417 Eh
Sum of electronic and thermal Free Energies -864.126663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0066 -1.6985 -0.6365 2.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4085 -112.3212 -117.8986 4.1294 5.5108 -1.9385

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