GENERAL INFO

Title: 000193996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115672
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: -942.949701662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8618 1.0054 -0.7346 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2127 -130.5120 -129.9155 2.9675 -4.6187 1.3849

JOB |

Energies

Energy Value Units
SCF Done: -942.949610746 Eh
Zero-point correction 0.395621 Eh
Thermal correction to Energy 0.417816 Eh
Thermal correction to Enthalpy 0.418760 Eh
Thermal correction to Gibbs Free Energy 0.340944 Eh
Sum of electronic and zero-point Energies -942.553989 Eh
Sum of electronic and thermal Energies -942.531795 Eh
Sum of electronic and thermal Enthalpies -942.530850 Eh
Sum of electronic and thermal Free Energies -942.608666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8121 1.0974 -0.6554 1.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3743 -131.0740 -130.1292 3.4197 -4.1243 1.5177

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