GENERAL INFO

Title: 000173219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -923.554073985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9027 -2.3141 3.8598 11.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4498 -136.4135 -130.7118 -8.0226 9.2326 -11.1655

JOB |

Energies

Energy Value Units
SCF Done: -923.554028071 Eh
Zero-point correction 0.438901 Eh
Thermal correction to Energy 0.462519 Eh
Thermal correction to Enthalpy 0.463463 Eh
Thermal correction to Gibbs Free Energy 0.382777 Eh
Sum of electronic and zero-point Energies -923.115127 Eh
Sum of electronic and thermal Energies -923.091509 Eh
Sum of electronic and thermal Enthalpies -923.090565 Eh
Sum of electronic and thermal Free Energies -923.171251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3548 -4.0932 3.8934 11.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7817 -128.8284 -131.2860 -16.7454 11.4855 -14.7422

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