GENERAL INFO

Title: 000056550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 3
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: -1018.07271051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2208 1.8985 0.4663 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4608 -130.9673 -138.9617 -1.5237 2.8912 -0.8233

JOB |

Energies

Energy Value Units
SCF Done: -1018.07269440 Eh
Zero-point correction 0.401936 Eh
Thermal correction to Energy 0.424238 Eh
Thermal correction to Enthalpy 0.425182 Eh
Thermal correction to Gibbs Free Energy 0.346483 Eh
Sum of electronic and zero-point Energies -1017.670758 Eh
Sum of electronic and thermal Energies -1017.648456 Eh
Sum of electronic and thermal Enthalpies -1017.647512 Eh
Sum of electronic and thermal Free Energies -1017.726211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2649 1.8587 0.4106 2.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5077 -130.8069 -138.9265 -1.9028 3.0257 -1.0057

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