GENERAL INFO

Title: 000116309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -810.965799842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5166 -0.8459 3.6755 6.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
58.8488 -86.0784 -94.9480 -12.4422 7.9724 2.2376

JOB |

Energies

Energy Value Units
SCF Done: -810.965704325 Eh
Zero-point correction 0.458180 Eh
Thermal correction to Energy 0.479061 Eh
Thermal correction to Enthalpy 0.480005 Eh
Thermal correction to Gibbs Free Energy 0.408709 Eh
Sum of electronic and zero-point Energies -810.507525 Eh
Sum of electronic and thermal Energies -810.486643 Eh
Sum of electronic and thermal Enthalpies -810.485699 Eh
Sum of electronic and thermal Free Energies -810.556996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8953 -0.4867 3.4878 6.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
58.5487 -86.2873 -95.3044 -8.3084 10.1901 1.7372

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