GENERAL INFO

Title: 000256864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162245
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: -577.043048089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8275 -4.1393 0.3717 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5735 -86.4469 -80.0813 -0.0740 -2.9525 -0.8122

JOB |

Energies

Energy Value Units
SCF Done: -577.043054486 Eh
Zero-point correction 0.293525 Eh
Thermal correction to Energy 0.308154 Eh
Thermal correction to Enthalpy 0.309098 Eh
Thermal correction to Gibbs Free Energy 0.249677 Eh
Sum of electronic and zero-point Energies -576.749530 Eh
Sum of electronic and thermal Energies -576.734901 Eh
Sum of electronic and thermal Enthalpies -576.733956 Eh
Sum of electronic and thermal Free Energies -576.793377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7776 -4.1430 -0.4329 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5773 -86.8726 -80.0002 0.4609 -3.0344 0.5839

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