GENERAL INFO

Title: 000054841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 1
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: -789.297428883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2480 0.2120 1.3943 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6603 -106.4738 -108.6268 -1.5809 6.6368 2.0021

JOB |

Energies

Energy Value Units
SCF Done: -789.297441504 Eh
Zero-point correction 0.336845 Eh
Thermal correction to Energy 0.355788 Eh
Thermal correction to Enthalpy 0.356732 Eh
Thermal correction to Gibbs Free Energy 0.287664 Eh
Sum of electronic and zero-point Energies -788.960597 Eh
Sum of electronic and thermal Energies -788.941653 Eh
Sum of electronic and thermal Enthalpies -788.940709 Eh
Sum of electronic and thermal Free Energies -789.009777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3426 0.2657 -1.2940 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4311 -105.9546 -109.6415 0.5744 -6.9138 -0.0097

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