GENERAL INFO

Title: 000189577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -942.951359769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5993 0.6230 -1.6074 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7772 -124.8479 -125.4941 4.0594 -2.8770 1.1295

JOB |

Energies

Energy Value Units
SCF Done: -942.951323010 Eh
Zero-point correction 0.396089 Eh
Thermal correction to Energy 0.417421 Eh
Thermal correction to Enthalpy 0.418366 Eh
Thermal correction to Gibbs Free Energy 0.343577 Eh
Sum of electronic and zero-point Energies -942.555234 Eh
Sum of electronic and thermal Energies -942.533902 Eh
Sum of electronic and thermal Enthalpies -942.532957 Eh
Sum of electronic and thermal Free Energies -942.607746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6790 0.7502 -1.5193 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5594 -125.1370 -125.7682 4.1455 -2.3475 1.5307

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