GENERAL INFO

Title: 000012687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -833.945691728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7933 -1.2432 2.0861 18.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5702 -99.7326 -105.7167 -11.4487 8.8213 4.1985

JOB |

Energies

Energy Value Units
SCF Done: -833.945556053 Eh
Zero-point correction 0.480945 Eh
Thermal correction to Energy 0.503878 Eh
Thermal correction to Enthalpy 0.504822 Eh
Thermal correction to Gibbs Free Energy 0.426304 Eh
Sum of electronic and zero-point Energies -833.464611 Eh
Sum of electronic and thermal Energies -833.441678 Eh
Sum of electronic and thermal Enthalpies -833.440734 Eh
Sum of electronic and thermal Free Energies -833.519252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6611 0.5656 2.8344 18.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3376 -99.1818 -106.0185 -8.7166 -12.6662 -3.2421

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