GENERAL INFO

Title: 000101502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82636
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: -766.308942569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1572 -1.1722 -0.1073 1.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8293 -104.3681 -103.1693 19.1362 -6.8482 -0.6384

JOB |

Energies

Energy Value Units
SCF Done: -766.308923911 Eh
Zero-point correction 0.311357 Eh
Thermal correction to Energy 0.330359 Eh
Thermal correction to Enthalpy 0.331303 Eh
Thermal correction to Gibbs Free Energy 0.259953 Eh
Sum of electronic and zero-point Energies -765.997567 Eh
Sum of electronic and thermal Energies -765.978565 Eh
Sum of electronic and thermal Enthalpies -765.977621 Eh
Sum of electronic and thermal Free Energies -766.048971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2268 1.0215 0.5620 1.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8579 -105.6038 -103.7753 -18.6875 -0.3201 -1.4681

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