GENERAL INFO

Title: 000269715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.166380200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9138 0.7083 -1.1142 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7398 -79.0939 -83.0000 4.3765 -9.5573 -0.1107

JOB |

Energies

Energy Value Units
SCF Done: -578.166374865 Eh
Zero-point correction 0.313331 Eh
Thermal correction to Energy 0.328896 Eh
Thermal correction to Enthalpy 0.329840 Eh
Thermal correction to Gibbs Free Energy 0.270094 Eh
Sum of electronic and zero-point Energies -577.853044 Eh
Sum of electronic and thermal Energies -577.837479 Eh
Sum of electronic and thermal Enthalpies -577.836535 Eh
Sum of electronic and thermal Free Energies -577.896281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9185 0.7172 -1.1004 2.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7895 -78.9923 -83.0933 4.4730 -9.4948 -0.0808

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