GENERAL INFO

Title: 000236572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O2
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: -574.823312420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0744 -1.2251 -1.5466 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7252 -73.5722 -77.0130 -0.2704 -1.7231 -3.5991

JOB |

Energies

Energy Value Units
SCF Done: -574.823338211 Eh
Zero-point correction 0.258894 Eh
Thermal correction to Energy 0.274024 Eh
Thermal correction to Enthalpy 0.274968 Eh
Thermal correction to Gibbs Free Energy 0.215799 Eh
Sum of electronic and zero-point Energies -574.564444 Eh
Sum of electronic and thermal Energies -574.549314 Eh
Sum of electronic and thermal Enthalpies -574.548370 Eh
Sum of electronic and thermal Free Energies -574.607539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0782 -1.2549 1.5196 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7210 -74.0951 -76.8290 0.6595 -1.6124 3.8366

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