GENERAL INFO

Title: 000238374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.311065962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0714 -1.1075 0.8617 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1358 -110.8407 -111.3415 -0.6915 7.6737 -5.2506

JOB |

Energies

Energy Value Units
SCF Done: -789.311099369 Eh
Zero-point correction 0.336625 Eh
Thermal correction to Energy 0.354933 Eh
Thermal correction to Enthalpy 0.355877 Eh
Thermal correction to Gibbs Free Energy 0.289283 Eh
Sum of electronic and zero-point Energies -788.974474 Eh
Sum of electronic and thermal Energies -788.956166 Eh
Sum of electronic and thermal Enthalpies -788.955222 Eh
Sum of electronic and thermal Free Energies -789.021817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0695 -1.2704 0.6017 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5943 -109.1819 -113.4914 -2.1943 6.8709 -5.1393

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