GENERAL INFO

Title: 000271877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171693
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: -767.580767886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5021 0.9960 -1.4097 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0151 -103.3847 -114.4511 3.7395 5.5468 -3.9881

JOB |

Energies

Energy Value Units
SCF Done: -767.580764907 Eh
Zero-point correction 0.336281 Eh
Thermal correction to Energy 0.354085 Eh
Thermal correction to Enthalpy 0.355029 Eh
Thermal correction to Gibbs Free Energy 0.289811 Eh
Sum of electronic and zero-point Energies -767.244483 Eh
Sum of electronic and thermal Energies -767.226680 Eh
Sum of electronic and thermal Enthalpies -767.225736 Eh
Sum of electronic and thermal Free Energies -767.290954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4576 1.1739 -1.3825 3.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6285 -103.1800 -114.7680 3.9002 5.5323 -3.4229

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