GENERAL INFO

Title: 000269977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32N2O
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: -774.416631898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0900 1.0019 -0.8724 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3507 -109.7624 -112.5063 2.6708 -2.6053 5.7744

JOB |

Energies

Energy Value Units
SCF Done: -774.416590158 Eh
Zero-point correction 0.449118 Eh
Thermal correction to Energy 0.473756 Eh
Thermal correction to Enthalpy 0.474701 Eh
Thermal correction to Gibbs Free Energy 0.387610 Eh
Sum of electronic and zero-point Energies -773.967472 Eh
Sum of electronic and thermal Energies -773.942834 Eh
Sum of electronic and thermal Enthalpies -773.941890 Eh
Sum of electronic and thermal Free Energies -774.028980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0966 0.8034 1.0457 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5113 -107.6053 -114.8655 -1.8148 -3.1391 -4.8067

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