GENERAL INFO

Title: 000218188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129639
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: -804.389860133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5355 0.4983 3.6410 3.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9791 -108.2011 -120.9746 4.7122 -5.9663 -2.2413

JOB |

Energies

Energy Value Units
SCF Done: -804.389783030 Eh
Zero-point correction 0.320681 Eh
Thermal correction to Energy 0.337918 Eh
Thermal correction to Enthalpy 0.338862 Eh
Thermal correction to Gibbs Free Energy 0.273962 Eh
Sum of electronic and zero-point Energies -804.069102 Eh
Sum of electronic and thermal Energies -804.051865 Eh
Sum of electronic and thermal Enthalpies -804.050921 Eh
Sum of electronic and thermal Free Energies -804.115821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 -3.7690 -0.2015 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1024 -119.0874 -108.7077 -2.6080 2.1031 -1.0651

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