GENERAL INFO

Title: 000109685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 2 O 3
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: -883.049161155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 -8.7986 -3.4740 9.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4339 -120.8583 -129.1885 -29.4704 -20.5470 -13.0404

JOB |

Energies

Energy Value Units
SCF Done: -883.049099132 Eh
Zero-point correction 0.387179 Eh
Thermal correction to Energy 0.409647 Eh
Thermal correction to Enthalpy 0.410591 Eh
Thermal correction to Gibbs Free Energy 0.332656 Eh
Sum of electronic and zero-point Energies -882.661921 Eh
Sum of electronic and thermal Energies -882.639452 Eh
Sum of electronic and thermal Enthalpies -882.638508 Eh
Sum of electronic and thermal Free Energies -882.716443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4231 9.4329 0.5722 9.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1868 -133.6362 -120.9597 34.8392 9.8002 -13.5712

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