GENERAL INFO

Title: 000298957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -650.908590079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1800 0.4324 -1.7747 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7942 -75.2163 -85.2897 7.2864 7.9499 0.7459

JOB |

Energies

Energy Value Units
SCF Done: -650.908557893 Eh
Zero-point correction 0.272689 Eh
Thermal correction to Energy 0.287157 Eh
Thermal correction to Enthalpy 0.288102 Eh
Thermal correction to Gibbs Free Energy 0.230003 Eh
Sum of electronic and zero-point Energies -650.635869 Eh
Sum of electronic and thermal Energies -650.621400 Eh
Sum of electronic and thermal Enthalpies -650.620456 Eh
Sum of electronic and thermal Free Energies -650.678555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2376 -0.2435 1.7385 2.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1349 -74.6083 -84.7238 -6.4443 -5.4840 -0.2436

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