GENERAL INFO

Title: 000038521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24833
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: -706.245813292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2409 -0.9357 -1.4499 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1148 -88.5550 -85.9910 0.8714 6.5407 -1.2228

JOB |

Energies

Energy Value Units
SCF Done: -706.245855102 Eh
Zero-point correction 0.291909 Eh
Thermal correction to Energy 0.307371 Eh
Thermal correction to Enthalpy 0.308316 Eh
Thermal correction to Gibbs Free Energy 0.247755 Eh
Sum of electronic and zero-point Energies -705.953946 Eh
Sum of electronic and thermal Energies -705.938484 Eh
Sum of electronic and thermal Enthalpies -705.937540 Eh
Sum of electronic and thermal Free Energies -705.998101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2280 -1.0144 1.4255 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5179 -88.7435 -85.6713 -1.2792 6.4550 1.0655

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