GENERAL INFO

Title: 000113525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 2
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: -847.239960821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5112 2.3857 1.6010 4.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3748 -118.6617 -119.7807 -23.1711 24.5416 3.2985

JOB |

Energies

Energy Value Units
SCF Done: -847.239959067 Eh
Zero-point correction 0.411951 Eh
Thermal correction to Energy 0.435309 Eh
Thermal correction to Enthalpy 0.436253 Eh
Thermal correction to Gibbs Free Energy 0.354616 Eh
Sum of electronic and zero-point Energies -846.828008 Eh
Sum of electronic and thermal Energies -846.804650 Eh
Sum of electronic and thermal Enthalpies -846.803706 Eh
Sum of electronic and thermal Free Energies -846.885343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2345 -2.8189 -1.4767 4.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2694 -113.2662 -120.5232 22.4316 -26.0103 0.8553

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