GENERAL INFO

Title: 000211192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126487
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: -694.765522538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7760 -0.7107 3.2809 3.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0214 -100.6533 -105.1901 4.1478 -2.0265 0.7266

JOB |

Energies

Energy Value Units
SCF Done: -694.765441827 Eh
Zero-point correction 0.375205 Eh
Thermal correction to Energy 0.393377 Eh
Thermal correction to Enthalpy 0.394321 Eh
Thermal correction to Gibbs Free Energy 0.328106 Eh
Sum of electronic and zero-point Energies -694.390237 Eh
Sum of electronic and thermal Energies -694.372065 Eh
Sum of electronic and thermal Enthalpies -694.371121 Eh
Sum of electronic and thermal Free Energies -694.437336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7071 0.0959 -3.3913 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5043 -101.8336 -105.6846 -1.6308 -2.9629 0.0323

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