GENERAL INFO

Title: 000025387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -866.599398102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6891 0.7221 -1.1925 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9645 -119.1680 -119.7625 -6.3621 -9.1435 3.2296

JOB |

Energies

Energy Value Units
SCF Done: -866.599321530 Eh
Zero-point correction 0.372730 Eh
Thermal correction to Energy 0.392397 Eh
Thermal correction to Enthalpy 0.393341 Eh
Thermal correction to Gibbs Free Energy 0.322858 Eh
Sum of electronic and zero-point Energies -866.226592 Eh
Sum of electronic and thermal Energies -866.206924 Eh
Sum of electronic and thermal Enthalpies -866.205980 Eh
Sum of electronic and thermal Free Energies -866.276464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5612 -0.7368 -1.2488 1.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5307 -117.4957 -120.7368 -6.6445 8.3013 -3.9176

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