GENERAL INFO

Title: 000236247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136546
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: -789.280640926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5753 -1.8627 0.0479 2.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0448 -103.6540 -108.7034 0.3115 -11.7840 1.7665

JOB |

Energies

Energy Value Units
SCF Done: -789.280699462 Eh
Zero-point correction 0.336600 Eh
Thermal correction to Energy 0.355129 Eh
Thermal correction to Enthalpy 0.356073 Eh
Thermal correction to Gibbs Free Energy 0.288732 Eh
Sum of electronic and zero-point Energies -788.944100 Eh
Sum of electronic and thermal Energies -788.925570 Eh
Sum of electronic and thermal Enthalpies -788.924626 Eh
Sum of electronic and thermal Free Energies -788.991968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6552 -1.7916 -0.0298 2.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2124 -104.1401 -109.6805 -0.6961 -12.0651 -1.5021

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