GENERAL INFO

Title: 000143260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 2
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: -574.773014428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0012 -0.0004 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3859 -67.9407 -77.2668 -0.0443 -8.0638 -2.6151

JOB |

Energies

Energy Value Units
SCF Done: -574.773026040 Eh
Zero-point correction 0.254636 Eh
Thermal correction to Energy 0.270729 Eh
Thermal correction to Enthalpy 0.271673 Eh
Thermal correction to Gibbs Free Energy 0.211682 Eh
Sum of electronic and zero-point Energies -574.518390 Eh
Sum of electronic and thermal Energies -574.502297 Eh
Sum of electronic and thermal Enthalpies -574.501353 Eh
Sum of electronic and thermal Free Energies -574.561344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0010 -0.0006 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0879 -67.5028 -77.0029 0.0795 -8.0192 -2.6860

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