GENERAL INFO

Title: 000089614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57948
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: -783.543986601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6262 1.5953 3.0038 4.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0777 -90.2449 -105.4935 -0.8063 8.8121 -0.0980

JOB |

Energies

Energy Value Units
SCF Done: -783.544001411 Eh
Zero-point correction 0.321225 Eh
Thermal correction to Energy 0.339153 Eh
Thermal correction to Enthalpy 0.340097 Eh
Thermal correction to Gibbs Free Energy 0.274073 Eh
Sum of electronic and zero-point Energies -783.222777 Eh
Sum of electronic and thermal Energies -783.204848 Eh
Sum of electronic and thermal Enthalpies -783.203904 Eh
Sum of electronic and thermal Free Energies -783.269928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6906 -1.3553 3.0640 4.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6337 -90.3777 -105.4570 -0.8279 -8.5425 0.2384

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