GENERAL INFO

Title: 000135547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -884.302084835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3578 -3.3645 0.5513 5.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2797 -116.4644 -118.6157 -13.0539 -1.6919 1.6430

JOB |

Energies

Energy Value Units
SCF Done: -884.302128730 Eh
Zero-point correction 0.409527 Eh
Thermal correction to Energy 0.433315 Eh
Thermal correction to Enthalpy 0.434259 Eh
Thermal correction to Gibbs Free Energy 0.351648 Eh
Sum of electronic and zero-point Energies -883.892601 Eh
Sum of electronic and thermal Energies -883.868814 Eh
Sum of electronic and thermal Enthalpies -883.867870 Eh
Sum of electronic and thermal Free Energies -883.950481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2893 -3.4901 -0.1888 5.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3544 -117.6318 -118.2388 14.1541 -3.0862 -1.7872

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