GENERAL INFO

Title: 000148627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80141
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: -883.099467661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9428 0.4547 -0.3680 3.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5884 -108.7507 -122.4082 10.3368 7.3916 2.1998

JOB |

Energies

Energy Value Units
SCF Done: -883.099361721 Eh
Zero-point correction 0.389654 Eh
Thermal correction to Energy 0.410983 Eh
Thermal correction to Enthalpy 0.411927 Eh
Thermal correction to Gibbs Free Energy 0.339493 Eh
Sum of electronic and zero-point Energies -882.709708 Eh
Sum of electronic and thermal Energies -882.688379 Eh
Sum of electronic and thermal Enthalpies -882.687435 Eh
Sum of electronic and thermal Free Energies -882.759868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8550 -0.7617 0.6690 3.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0389 -110.3303 -122.3558 -11.7462 -4.7884 0.0349

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