GENERAL INFO

Title: 000198903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -667.256504733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3600 -0.9768 0.8243 5.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5866 -66.4336 -81.2707 4.9591 3.9126 3.6001

JOB |

Energies

Energy Value Units
SCF Done: -667.256476426 Eh
Zero-point correction 0.269720 Eh
Thermal correction to Energy 0.285542 Eh
Thermal correction to Enthalpy 0.286486 Eh
Thermal correction to Gibbs Free Energy 0.225141 Eh
Sum of electronic and zero-point Energies -666.986756 Eh
Sum of electronic and thermal Energies -666.970935 Eh
Sum of electronic and thermal Enthalpies -666.969991 Eh
Sum of electronic and thermal Free Energies -667.031335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5512 1.1081 0.0235 4.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9700 -66.3424 -81.7325 5.3476 -2.7948 -3.0197

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