GENERAL INFO

Title: 000239146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O2
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: -767.484055602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 3.1599 0.0735 3.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8563 -118.3239 -99.2480 0.0558 -2.1426 -0.4649

JOB |

Energies

Energy Value Units
SCF Done: -767.483918547 Eh
Zero-point correction 0.327772 Eh
Thermal correction to Energy 0.347929 Eh
Thermal correction to Enthalpy 0.348873 Eh
Thermal correction to Gibbs Free Energy 0.275825 Eh
Sum of electronic and zero-point Energies -767.156146 Eh
Sum of electronic and thermal Energies -767.135990 Eh
Sum of electronic and thermal Enthalpies -767.135046 Eh
Sum of electronic and thermal Free Energies -767.208094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1275 3.1580 -0.0111 3.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9450 -117.7409 -98.1920 0.9285 -2.8442 -0.0369

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