GENERAL INFO

Title: 000044951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -766.324531794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0105 -1.9196 -1.4333 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9032 -94.5810 -107.1831 -0.7007 4.2478 -5.2282

JOB |

Energies

Energy Value Units
SCF Done: -766.324470176 Eh
Zero-point correction 0.309481 Eh
Thermal correction to Energy 0.328155 Eh
Thermal correction to Enthalpy 0.329099 Eh
Thermal correction to Gibbs Free Energy 0.261623 Eh
Sum of electronic and zero-point Energies -766.014989 Eh
Sum of electronic and thermal Energies -765.996316 Eh
Sum of electronic and thermal Enthalpies -765.995371 Eh
Sum of electronic and thermal Free Energies -766.062847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0281 1.7881 -1.5732 3.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9464 -93.7138 -108.3755 -1.2208 -3.0673 3.4393

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