GENERAL INFO

Title: 000265980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O2
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: -768.663707802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0234 -0.1743 -0.2525 1.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5870 -99.4148 -99.8720 -10.1407 -0.1202 0.1394

JOB |

Energies

Energy Value Units
SCF Done: -768.663571576 Eh
Zero-point correction 0.362191 Eh
Thermal correction to Energy 0.378345 Eh
Thermal correction to Enthalpy 0.379289 Eh
Thermal correction to Gibbs Free Energy 0.316228 Eh
Sum of electronic and zero-point Energies -768.301381 Eh
Sum of electronic and thermal Energies -768.285227 Eh
Sum of electronic and thermal Enthalpies -768.284283 Eh
Sum of electronic and thermal Free Energies -768.347343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0280 0.1543 0.2473 1.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4577 -99.4730 -99.8760 10.1439 1.3376 0.0043

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