GENERAL INFO

Title: 000249855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153004
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: -649.828679834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5642 -2.0020 1.2569 3.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2067 -89.1033 -90.5734 3.6231 3.3720 -9.8460

JOB |

Energies

Energy Value Units
SCF Done: -649.828652886 Eh
Zero-point correction 0.253255 Eh
Thermal correction to Energy 0.267061 Eh
Thermal correction to Enthalpy 0.268005 Eh
Thermal correction to Gibbs Free Energy 0.212631 Eh
Sum of electronic and zero-point Energies -649.575398 Eh
Sum of electronic and thermal Energies -649.561592 Eh
Sum of electronic and thermal Enthalpies -649.560648 Eh
Sum of electronic and thermal Free Energies -649.616022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4255 2.1221 -1.3331 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2404 -89.4072 -90.5752 -3.7797 -2.9418 -9.7412

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