GENERAL INFO

Title: 000045978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -810.748889268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-32.2678 -1.9679 0.1690 32.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
141.0691 -108.2368 -105.1142 -29.4639 0.6807 0.2691

JOB |

Energies

Energy Value Units
SCF Done: -810.748917071 Eh
Zero-point correction 0.443141 Eh
Thermal correction to Energy 0.466637 Eh
Thermal correction to Enthalpy 0.467581 Eh
Thermal correction to Gibbs Free Energy 0.386281 Eh
Sum of electronic and zero-point Energies -810.305776 Eh
Sum of electronic and thermal Energies -810.282280 Eh
Sum of electronic and thermal Enthalpies -810.281336 Eh
Sum of electronic and thermal Free Energies -810.362636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.5698 -2.2863 0.0031 31.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
132.6865 -108.8716 -105.0982 27.3356 0.1567 -0.0015

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