GENERAL INFO

Title: 000071109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 2
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: -880.443934120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4289 2.5140 0.3849 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2641 -119.7956 -122.8667 -5.1514 5.4331 -1.0453

JOB |

Energies

Energy Value Units
SCF Done: -880.443862031 Eh
Zero-point correction 0.331621 Eh
Thermal correction to Energy 0.348687 Eh
Thermal correction to Enthalpy 0.349631 Eh
Thermal correction to Gibbs Free Energy 0.284875 Eh
Sum of electronic and zero-point Energies -880.112241 Eh
Sum of electronic and thermal Energies -880.095175 Eh
Sum of electronic and thermal Enthalpies -880.094231 Eh
Sum of electronic and thermal Free Energies -880.158988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4074 2.1224 1.4398 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0778 -119.9060 -123.3656 -6.9539 1.6487 0.5069

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