GENERAL INFO

Title: 000198889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -705.319264850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5140 -0.7359 0.6883 4.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5592 -74.3470 -84.0653 3.2697 2.7852 5.1697

JOB |

Energies

Energy Value Units
SCF Done: -705.319230227 Eh
Zero-point correction 0.278726 Eh
Thermal correction to Energy 0.294336 Eh
Thermal correction to Enthalpy 0.295280 Eh
Thermal correction to Gibbs Free Energy 0.233267 Eh
Sum of electronic and zero-point Energies -705.040504 Eh
Sum of electronic and thermal Energies -705.024894 Eh
Sum of electronic and thermal Enthalpies -705.023950 Eh
Sum of electronic and thermal Free Energies -705.085963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8804 0.5667 0.2743 3.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6186 -72.6826 -85.9080 3.9202 -1.3016 -2.7925

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