GENERAL INFO

Title: 000045803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -815.565064319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0087 -0.8230 0.1252 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
157.4268 -97.8471 -100.7578 -3.7774 1.1926 -0.4113

JOB |

Energies

Energy Value Units
SCF Done: -815.565000550 Eh
Zero-point correction 0.530407 Eh
Thermal correction to Energy 0.556181 Eh
Thermal correction to Enthalpy 0.557125 Eh
Thermal correction to Gibbs Free Energy 0.472571 Eh
Sum of electronic and zero-point Energies -815.034594 Eh
Sum of electronic and thermal Energies -815.008820 Eh
Sum of electronic and thermal Enthalpies -815.007876 Eh
Sum of electronic and thermal Free Energies -815.092430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8793 -0.9546 -0.1501 4.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
157.2381 -97.7179 -100.8059 -5.6194 0.6292 0.1330

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