GENERAL INFO

Title: 000231453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2O
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: -694.786425155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3799 0.3052 -1.0886 6.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6861 -94.2072 -98.1959 3.9714 -1.5447 1.4716

JOB |

Energies

Energy Value Units
SCF Done: -694.786258971 Eh
Zero-point correction 0.377191 Eh
Thermal correction to Energy 0.394321 Eh
Thermal correction to Enthalpy 0.395265 Eh
Thermal correction to Gibbs Free Energy 0.332318 Eh
Sum of electronic and zero-point Energies -694.409068 Eh
Sum of electronic and thermal Energies -694.391938 Eh
Sum of electronic and thermal Enthalpies -694.390994 Eh
Sum of electronic and thermal Free Energies -694.453941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2649 -1.2098 1.1267 6.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0066 -95.7586 -99.0176 7.1517 -3.4498 0.7572

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