GENERAL INFO

Title: 000014599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -732.810512546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5536 3.8689 -0.6948 4.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5895 -109.4246 -105.5418 -9.1236 1.3422 1.1873

JOB |

Energies

Energy Value Units
SCF Done: -732.810456309 Eh
Zero-point correction 0.380866 Eh
Thermal correction to Energy 0.399396 Eh
Thermal correction to Enthalpy 0.400341 Eh
Thermal correction to Gibbs Free Energy 0.334488 Eh
Sum of electronic and zero-point Energies -732.429590 Eh
Sum of electronic and thermal Energies -732.411060 Eh
Sum of electronic and thermal Enthalpies -732.410116 Eh
Sum of electronic and thermal Free Energies -732.475968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5488 -3.5523 1.6910 4.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5519 -108.6706 -106.7132 8.3770 -4.1355 2.3266

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