GENERAL INFO

Title: 000287810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.340976393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6269 1.3751 -0.4323 2.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2354 -110.0982 -108.4859 8.4165 1.9125 3.4866

JOB |

Energies

Energy Value Units
SCF Done: -804.340809615 Eh
Zero-point correction 0.320812 Eh
Thermal correction to Energy 0.337362 Eh
Thermal correction to Enthalpy 0.338306 Eh
Thermal correction to Gibbs Free Energy 0.276430 Eh
Sum of electronic and zero-point Energies -804.019998 Eh
Sum of electronic and thermal Energies -804.003448 Eh
Sum of electronic and thermal Enthalpies -804.002503 Eh
Sum of electronic and thermal Free Energies -804.064379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6438 -1.3499 0.4472 2.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5558 -109.5261 -109.0589 -8.7327 -0.9935 3.1615

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