GENERAL INFO

Title: 000022410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -783.557455007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1785 -0.0246 -0.4815 0.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9641 -101.1974 -108.8774 -0.9078 6.8267 2.3071

JOB |

Energies

Energy Value Units
SCF Done: -783.557274054 Eh
Zero-point correction 0.327265 Eh
Thermal correction to Energy 0.342925 Eh
Thermal correction to Enthalpy 0.343869 Eh
Thermal correction to Gibbs Free Energy 0.283112 Eh
Sum of electronic and zero-point Energies -783.230010 Eh
Sum of electronic and thermal Energies -783.214349 Eh
Sum of electronic and thermal Enthalpies -783.213405 Eh
Sum of electronic and thermal Free Energies -783.274162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1618 -0.4881 -0.0216 0.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4528 -109.0594 -101.6939 5.5196 0.5082 -2.9864

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