GENERAL INFO

Title: 000280362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O
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: -537.798079298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5239 -2.5297 -3.1095 4.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9369 -74.9426 -76.1954 0.6914 4.4900 -0.0906

JOB |

Energies

Energy Value Units
SCF Done: -537.798104883 Eh
Zero-point correction 0.263996 Eh
Thermal correction to Energy 0.278036 Eh
Thermal correction to Enthalpy 0.278980 Eh
Thermal correction to Gibbs Free Energy 0.221562 Eh
Sum of electronic and zero-point Energies -537.534109 Eh
Sum of electronic and thermal Energies -537.520069 Eh
Sum of electronic and thermal Enthalpies -537.519125 Eh
Sum of electronic and thermal Free Energies -537.576543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5214 2.8504 -2.8194 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7246 -76.7946 -75.2399 -4.0298 1.3287 0.4932

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