GENERAL INFO

Title: 000046247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -871.398875058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2689 -2.9291 -1.8085 3.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3138 -137.0927 -125.9303 -10.1861 -5.6897 -3.9686

JOB |

Energies

Energy Value Units
SCF Done: -871.398827946 Eh
Zero-point correction 0.461271 Eh
Thermal correction to Energy 0.483064 Eh
Thermal correction to Enthalpy 0.484008 Eh
Thermal correction to Gibbs Free Energy 0.407330 Eh
Sum of electronic and zero-point Energies -870.937557 Eh
Sum of electronic and thermal Energies -870.915764 Eh
Sum of electronic and thermal Enthalpies -870.914820 Eh
Sum of electronic and thermal Free Energies -870.991498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2706 2.8167 -1.9780 3.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2147 -136.7942 -126.7245 -9.9660 6.2417 4.9283

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