GENERAL INFO

Title: 000022957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.243365066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1825 -2.6601 -0.3354 2.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0159 -103.5737 -119.9571 5.1013 4.5704 -3.1149

JOB |

Energies

Energy Value Units
SCF Done: -863.243291046 Eh
Zero-point correction 0.321423 Eh
Thermal correction to Energy 0.338901 Eh
Thermal correction to Enthalpy 0.339845 Eh
Thermal correction to Gibbs Free Energy 0.274471 Eh
Sum of electronic and zero-point Energies -862.921868 Eh
Sum of electronic and thermal Energies -862.904391 Eh
Sum of electronic and thermal Enthalpies -862.903446 Eh
Sum of electronic and thermal Free Energies -862.968820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3238 2.6120 -0.1070 2.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2647 -103.5725 -119.2293 4.2581 -4.3866 4.0558

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