GENERAL INFO

Title: 000004919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 1
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: -870.188133998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6330 1.7490 1.1131 2.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1289 -124.2878 -124.5579 -3.2775 0.5750 -3.9808

JOB |

Energies

Energy Value Units
SCF Done: -870.188209258 Eh
Zero-point correction 0.441028 Eh
Thermal correction to Energy 0.461816 Eh
Thermal correction to Enthalpy 0.462760 Eh
Thermal correction to Gibbs Free Energy 0.389583 Eh
Sum of electronic and zero-point Energies -869.747181 Eh
Sum of electronic and thermal Energies -869.726393 Eh
Sum of electronic and thermal Enthalpies -869.725449 Eh
Sum of electronic and thermal Free Energies -869.798626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4956 -1.8808 -1.0920 2.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8374 -124.1778 -124.5441 2.3829 -0.1892 -4.1614

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