GENERAL INFO

Title: 000280348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176654
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: -577.056009026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8575 -1.8748 3.4667 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3437 -81.5846 -83.0559 -0.7648 5.8607 0.1539

JOB |

Energies

Energy Value Units
SCF Done: -577.056088328 Eh
Zero-point correction 0.292999 Eh
Thermal correction to Energy 0.307713 Eh
Thermal correction to Enthalpy 0.308657 Eh
Thermal correction to Gibbs Free Energy 0.250274 Eh
Sum of electronic and zero-point Energies -576.763089 Eh
Sum of electronic and thermal Energies -576.748375 Eh
Sum of electronic and thermal Enthalpies -576.747431 Eh
Sum of electronic and thermal Free Energies -576.805814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8099 1.7053 -3.5640 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0706 -82.7635 -82.7059 -4.0155 4.0006 1.1287

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