GENERAL INFO

Title: 000109004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -864.417705518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8481 1.8226 -0.8804 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2349 -112.0026 -111.5460 3.3891 -1.0976 1.2500

JOB |

Energies

Energy Value Units
SCF Done: -864.417710321 Eh
Zero-point correction 0.340297 Eh
Thermal correction to Energy 0.360353 Eh
Thermal correction to Enthalpy 0.361297 Eh
Thermal correction to Gibbs Free Energy 0.289735 Eh
Sum of electronic and zero-point Energies -864.077413 Eh
Sum of electronic and thermal Energies -864.057357 Eh
Sum of electronic and thermal Enthalpies -864.056413 Eh
Sum of electronic and thermal Free Energies -864.127976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1792 -0.8261 -1.1907 3.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7096 -113.6608 -112.5648 6.8789 2.9113 -2.1033

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