GENERAL INFO

Title: 000046894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30799
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: -815.565397815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 0.3030 -0.5114 0.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
156.2277 -95.4671 -103.5827 0.5077 2.1932 0.5416

JOB |

Energies

Energy Value Units
SCF Done: -815.565408190 Eh
Zero-point correction 0.531064 Eh
Thermal correction to Energy 0.556587 Eh
Thermal correction to Enthalpy 0.557531 Eh
Thermal correction to Gibbs Free Energy 0.474340 Eh
Sum of electronic and zero-point Energies -815.034344 Eh
Sum of electronic and thermal Energies -815.008821 Eh
Sum of electronic and thermal Enthalpies -815.007877 Eh
Sum of electronic and thermal Free Energies -815.091068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2899 -0.2287 0.4044 0.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
156.2057 -95.4485 -103.5898 -1.0559 -3.2627 0.3871

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