GENERAL INFO

Title: 000058432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -884.090644501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 -0.3625 2.1780 2.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0709 -118.2368 -121.1301 -2.4486 -4.3303 2.0123

JOB |

Energies

Energy Value Units
SCF Done: -884.090619443 Eh
Zero-point correction 0.394594 Eh
Thermal correction to Energy 0.416022 Eh
Thermal correction to Enthalpy 0.416966 Eh
Thermal correction to Gibbs Free Energy 0.342035 Eh
Sum of electronic and zero-point Energies -883.696026 Eh
Sum of electronic and thermal Energies -883.674598 Eh
Sum of electronic and thermal Enthalpies -883.673654 Eh
Sum of electronic and thermal Free Energies -883.748584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0815 -1.7794 1.3048 2.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2623 -119.5859 -120.2213 -4.6460 -1.1113 2.7416

Report data Creative Commons License
This HTML file Creative Commons License