GENERAL INFO

Title: 000111536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -959.203785014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2163 -3.4333 -0.2792 4.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0519 -114.6514 -131.4937 -9.2385 7.0054 0.0843

JOB |

Energies

Energy Value Units
SCF Done: -959.203784189 Eh
Zero-point correction 0.398950 Eh
Thermal correction to Energy 0.423050 Eh
Thermal correction to Enthalpy 0.423995 Eh
Thermal correction to Gibbs Free Energy 0.342825 Eh
Sum of electronic and zero-point Energies -958.804834 Eh
Sum of electronic and thermal Energies -958.780734 Eh
Sum of electronic and thermal Enthalpies -958.779790 Eh
Sum of electronic and thermal Free Energies -958.860960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2828 -3.3110 -0.7751 4.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4355 -113.8329 -130.8915 -10.5582 6.7161 1.3738

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