GENERAL INFO

Title: 000032844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 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: -999.434085329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4136 -0.6052 -3.0345 3.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9201 -128.3799 -140.4784 8.1097 25.4834 -2.5736

JOB |

Energies

Energy Value Units
SCF Done: -999.434069273 Eh
Zero-point correction 0.439981 Eh
Thermal correction to Energy 0.462381 Eh
Thermal correction to Enthalpy 0.463325 Eh
Thermal correction to Gibbs Free Energy 0.384732 Eh
Sum of electronic and zero-point Energies -998.994088 Eh
Sum of electronic and thermal Energies -998.971688 Eh
Sum of electronic and thermal Enthalpies -998.970744 Eh
Sum of electronic and thermal Free Energies -999.049337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4037 0.5774 3.0446 3.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8614 -128.4490 -140.6885 -8.2284 -25.8482 -2.7071

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