GENERAL INFO

Title: 000232786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O2
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: -806.804458241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5274 2.1410 -2.3244 3.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6512 -123.0566 -108.6459 -10.1553 5.6662 -9.9048

JOB |

Energies

Energy Value Units
SCF Done: -806.804467121 Eh
Zero-point correction 0.360724 Eh
Thermal correction to Energy 0.381738 Eh
Thermal correction to Enthalpy 0.382682 Eh
Thermal correction to Gibbs Free Energy 0.306978 Eh
Sum of electronic and zero-point Energies -806.443743 Eh
Sum of electronic and thermal Energies -806.422729 Eh
Sum of electronic and thermal Enthalpies -806.421785 Eh
Sum of electronic and thermal Free Energies -806.497489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5172 -2.1296 -2.3371 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6858 -123.1241 -108.8099 -10.3205 -5.9167 9.6861

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