GENERAL INFO

Title: 000294255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O
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: -575.809458614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1858 1.0136 0.3804 1.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0552 -81.8641 -80.6001 -2.8749 1.7098 -2.6187

JOB |

Energies

Energy Value Units
SCF Done: -575.809428120 Eh
Zero-point correction 0.270053 Eh
Thermal correction to Energy 0.283909 Eh
Thermal correction to Enthalpy 0.284853 Eh
Thermal correction to Gibbs Free Energy 0.228359 Eh
Sum of electronic and zero-point Energies -575.539375 Eh
Sum of electronic and thermal Energies -575.525519 Eh
Sum of electronic and thermal Enthalpies -575.524575 Eh
Sum of electronic and thermal Free Energies -575.581069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 -1.0278 0.3199 1.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7195 -82.4194 -80.3993 -2.1900 -1.5334 2.3541

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