GENERAL INFO

Title: 000217390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2
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: -652.100966942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3933 -89.3020 -83.8439 37.1258 -7.9927 -3.2282

JOB |

Energies

Energy Value Units
SCF Done: -652.100943521 Eh
Zero-point correction 0.291623 Eh
Thermal correction to Energy 0.309434 Eh
Thermal correction to Enthalpy 0.310378 Eh
Thermal correction to Gibbs Free Energy 0.241624 Eh
Sum of electronic and zero-point Energies -651.809321 Eh
Sum of electronic and thermal Energies -651.791510 Eh
Sum of electronic and thermal Enthalpies -651.790565 Eh
Sum of electronic and thermal Free Energies -651.859319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1225 -89.0112 -84.4059 -37.7658 4.7841 -3.6969

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