GENERAL INFO

Title: 000299830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O2
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: -649.689571701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1870 -0.1020 0.1511 1.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2463 -82.2313 -84.2229 -4.7866 -0.7667 0.4983

JOB |

Energies

Energy Value Units
SCF Done: -649.689568457 Eh
Zero-point correction 0.246076 Eh
Thermal correction to Energy 0.261437 Eh
Thermal correction to Enthalpy 0.262381 Eh
Thermal correction to Gibbs Free Energy 0.202825 Eh
Sum of electronic and zero-point Energies -649.443492 Eh
Sum of electronic and thermal Energies -649.428132 Eh
Sum of electronic and thermal Enthalpies -649.427187 Eh
Sum of electronic and thermal Free Energies -649.486743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1817 0.1147 0.1798 1.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6389 -82.8436 -84.2422 -4.0419 -1.2736 0.3173

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