GENERAL INFO

Title: 000239295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N2O
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: -773.266975388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6434 -0.2678 -0.4619 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0508 -109.7498 -114.7192 3.9028 -1.3359 -2.1204

JOB |

Energies

Energy Value Units
SCF Done: -773.266979879 Eh
Zero-point correction 0.431533 Eh
Thermal correction to Energy 0.453333 Eh
Thermal correction to Enthalpy 0.454277 Eh
Thermal correction to Gibbs Free Energy 0.377111 Eh
Sum of electronic and zero-point Energies -772.835447 Eh
Sum of electronic and thermal Energies -772.813647 Eh
Sum of electronic and thermal Enthalpies -772.812703 Eh
Sum of electronic and thermal Free Energies -772.889869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6332 -0.5072 0.2476 1.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1207 -112.2987 -113.9804 -1.0322 3.2442 -1.4645

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