GENERAL INFO

Title: 000249660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O
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: -576.950441598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 -0.1197 -0.5285 2.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8081 -80.1065 -77.3241 2.5307 -1.2134 -1.5395

JOB |

Energies

Energy Value Units
SCF Done: -576.950441876 Eh
Zero-point correction 0.292713 Eh
Thermal correction to Energy 0.306172 Eh
Thermal correction to Enthalpy 0.307116 Eh
Thermal correction to Gibbs Free Energy 0.252691 Eh
Sum of electronic and zero-point Energies -576.657729 Eh
Sum of electronic and thermal Energies -576.644270 Eh
Sum of electronic and thermal Enthalpies -576.643326 Eh
Sum of electronic and thermal Free Energies -576.697751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1254 -0.4695 -0.3048 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8292 -80.3204 -77.1397 1.0851 -2.5040 1.3544

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