GENERAL INFO

Title: 000239296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28N2O
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: -695.944565598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8086 1.1921 -1.7324 3.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3857 -99.1236 -102.8240 -0.4466 -0.9176 -2.7449

JOB |

Energies

Energy Value Units
SCF Done: -695.944521010 Eh
Zero-point correction 0.394823 Eh
Thermal correction to Energy 0.416364 Eh
Thermal correction to Enthalpy 0.417308 Eh
Thermal correction to Gibbs Free Energy 0.339424 Eh
Sum of electronic and zero-point Energies -695.549698 Eh
Sum of electronic and thermal Energies -695.528157 Eh
Sum of electronic and thermal Enthalpies -695.527213 Eh
Sum of electronic and thermal Free Energies -695.605097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6152 -2.7063 -1.5414 3.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1588 -99.4570 -102.1495 0.5882 -0.9141 3.0552

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