GENERAL INFO

Title: 000265355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O2
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: -612.838165681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 -0.2708 -2.5898 2.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2367 -83.4773 -80.3406 9.7581 -3.5502 1.1739

JOB |

Energies

Energy Value Units
SCF Done: -612.838170497 Eh
Zero-point correction 0.265049 Eh
Thermal correction to Energy 0.280908 Eh
Thermal correction to Enthalpy 0.281853 Eh
Thermal correction to Gibbs Free Energy 0.218666 Eh
Sum of electronic and zero-point Energies -612.573122 Eh
Sum of electronic and thermal Energies -612.557262 Eh
Sum of electronic and thermal Enthalpies -612.556318 Eh
Sum of electronic and thermal Free Energies -612.619504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1654 -1.1704 2.3260 2.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0589 -82.3859 -81.5624 -7.6738 -6.7908 -2.0615

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