GENERAL INFO

Title: 000100622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -706.211718607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 2.5400 0.3689 2.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1133 -88.9124 -91.2562 -0.8492 3.9069 -2.4543

JOB |

Energies

Energy Value Units
SCF Done: -706.211702488 Eh
Zero-point correction 0.293462 Eh
Thermal correction to Energy 0.307889 Eh
Thermal correction to Enthalpy 0.308833 Eh
Thermal correction to Gibbs Free Energy 0.251223 Eh
Sum of electronic and zero-point Energies -705.918240 Eh
Sum of electronic and thermal Energies -705.903814 Eh
Sum of electronic and thermal Enthalpies -705.902870 Eh
Sum of electronic and thermal Free Energies -705.960479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0755 2.4634 0.7184 2.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3321 -88.1648 -91.8009 -1.2507 3.6868 -2.2731

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