GENERAL INFO

Title: 000030295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -829.958360417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2519 -1.3546 0.6121 3.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2248 -115.0855 -119.3085 5.3051 -6.5228 1.5049

JOB |

Energies

Energy Value Units
SCF Done: -829.958335476 Eh
Zero-point correction 0.400387 Eh
Thermal correction to Energy 0.422675 Eh
Thermal correction to Enthalpy 0.423619 Eh
Thermal correction to Gibbs Free Energy 0.346305 Eh
Sum of electronic and zero-point Energies -829.557949 Eh
Sum of electronic and thermal Energies -829.535660 Eh
Sum of electronic and thermal Enthalpies -829.534716 Eh
Sum of electronic and thermal Free Energies -829.612031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4326 -0.9054 -0.4310 3.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2075 -113.3891 -118.7961 -5.2375 -6.8371 -0.6422

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