GENERAL INFO

Title: 000239055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.499605608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6189 -0.2298 4.1034 5.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0148 -105.9874 -118.8608 0.6961 -4.7784 -4.6748

JOB |

Energies

Energy Value Units
SCF Done: -879.499595075 Eh
Zero-point correction 0.320003 Eh
Thermal correction to Energy 0.340393 Eh
Thermal correction to Enthalpy 0.341338 Eh
Thermal correction to Gibbs Free Energy 0.269170 Eh
Sum of electronic and zero-point Energies -879.179592 Eh
Sum of electronic and thermal Energies -879.159202 Eh
Sum of electronic and thermal Enthalpies -879.158257 Eh
Sum of electronic and thermal Free Energies -879.230425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4659 -0.0535 -4.2395 5.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6310 -106.7788 -119.6009 -1.0728 4.8965 -5.0856

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