GENERAL INFO

Title: 000054744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3
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: -955.679155862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0487 -0.0645 -1.0665 6.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0173 -115.0511 -119.8436 -8.7290 10.8904 -8.3857

JOB |

Energies

Energy Value Units
SCF Done: -955.679174759 Eh
Zero-point correction 0.331322 Eh
Thermal correction to Energy 0.352250 Eh
Thermal correction to Enthalpy 0.353194 Eh
Thermal correction to Gibbs Free Energy 0.281105 Eh
Sum of electronic and zero-point Energies -955.347853 Eh
Sum of electronic and thermal Energies -955.326925 Eh
Sum of electronic and thermal Enthalpies -955.325981 Eh
Sum of electronic and thermal Free Energies -955.398070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1910 3.2826 -0.0796 6.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6865 -121.1078 -125.3490 -12.6702 1.5942 2.8243

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