GENERAL INFO

Title: 000236141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136650
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: -578.189609197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7533 0.3102 0.8045 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0829 -71.3214 -84.1538 -6.5130 -0.3128 1.7887

JOB |

Energies

Energy Value Units
SCF Done: -578.189570368 Eh
Zero-point correction 0.310960 Eh
Thermal correction to Energy 0.328243 Eh
Thermal correction to Enthalpy 0.329187 Eh
Thermal correction to Gibbs Free Energy 0.263821 Eh
Sum of electronic and zero-point Energies -577.878610 Eh
Sum of electronic and thermal Energies -577.861328 Eh
Sum of electronic and thermal Enthalpies -577.860383 Eh
Sum of electronic and thermal Free Energies -577.925749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7203 0.4235 0.8234 1.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8895 -70.5591 -84.2283 -5.8117 -0.0289 1.5698

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