GENERAL INFO

Title: 000152548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -821.560868279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1474 -1.7841 3.3243 4.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7836 -107.4275 -111.1538 1.3893 1.5326 1.1018

JOB |

Energies

Energy Value Units
SCF Done: -821.560867292 Eh
Zero-point correction 0.326379 Eh
Thermal correction to Energy 0.346756 Eh
Thermal correction to Enthalpy 0.347701 Eh
Thermal correction to Gibbs Free Energy 0.275048 Eh
Sum of electronic and zero-point Energies -821.234488 Eh
Sum of electronic and thermal Energies -821.214111 Eh
Sum of electronic and thermal Enthalpies -821.213167 Eh
Sum of electronic and thermal Free Energies -821.285819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1458 -2.1148 3.1258 4.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4503 -107.4394 -111.6597 -0.0373 1.4627 1.4276

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