GENERAL INFO

Title: 000035506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 3
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: -858.734980445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9402 4.1484 -3.8495 6.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7237 -132.9607 -102.5849 -1.2131 -3.0717 3.8637

JOB |

Energies

Energy Value Units
SCF Done: -858.734923569 Eh
Zero-point correction 0.326860 Eh
Thermal correction to Energy 0.346865 Eh
Thermal correction to Enthalpy 0.347809 Eh
Thermal correction to Gibbs Free Energy 0.276698 Eh
Sum of electronic and zero-point Energies -858.408064 Eh
Sum of electronic and thermal Energies -858.388059 Eh
Sum of electronic and thermal Enthalpies -858.387115 Eh
Sum of electronic and thermal Free Energies -858.458226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9605 4.6634 4.1281 6.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8462 -130.3830 -103.3205 7.9192 -1.7841 -6.2279

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