GENERAL INFO

Title: 000058581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 1
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: -772.066429286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 0.6960 -3.9577 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5673 -110.8977 -116.0462 -0.0158 -1.6782 2.8318

JOB |

Energies

Energy Value Units
SCF Done: -772.066450807 Eh
Zero-point correction 0.410047 Eh
Thermal correction to Energy 0.430375 Eh
Thermal correction to Enthalpy 0.431320 Eh
Thermal correction to Gibbs Free Energy 0.355804 Eh
Sum of electronic and zero-point Energies -771.656404 Eh
Sum of electronic and thermal Energies -771.636075 Eh
Sum of electronic and thermal Enthalpies -771.635131 Eh
Sum of electronic and thermal Free Energies -771.710646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3625 0.4476 -3.9768 4.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3418 -110.6059 -116.9287 0.1370 -1.6098 2.4678

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