GENERAL INFO

Title: 000175132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107199
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: -942.946324551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1536 -0.4812 -1.1564 1.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0894 -123.0214 -133.2730 -2.3273 -0.0125 1.1396

JOB |

Energies

Energy Value Units
SCF Done: -942.946227219 Eh
Zero-point correction 0.397800 Eh
Thermal correction to Energy 0.419409 Eh
Thermal correction to Enthalpy 0.420353 Eh
Thermal correction to Gibbs Free Energy 0.343274 Eh
Sum of electronic and zero-point Energies -942.548428 Eh
Sum of electronic and thermal Energies -942.526818 Eh
Sum of electronic and thermal Enthalpies -942.525874 Eh
Sum of electronic and thermal Free Energies -942.602953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1656 0.4174 -1.1797 1.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9633 -123.2132 -133.3040 -2.1587 0.1397 -1.7446

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