GENERAL INFO

Title: 000191087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116309
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: -880.438762919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4567 -0.0384 -1.3515 1.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0496 -109.5886 -119.2214 6.7819 -2.2155 0.1519

JOB |

Energies

Energy Value Units
SCF Done: -880.438755456 Eh
Zero-point correction 0.328664 Eh
Thermal correction to Energy 0.348861 Eh
Thermal correction to Enthalpy 0.349805 Eh
Thermal correction to Gibbs Free Energy 0.276648 Eh
Sum of electronic and zero-point Energies -880.110092 Eh
Sum of electronic and thermal Energies -880.089895 Eh
Sum of electronic and thermal Enthalpies -880.088951 Eh
Sum of electronic and thermal Free Energies -880.162108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4381 -0.4648 1.2910 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7329 -110.9640 -118.7888 -5.1908 -3.8297 1.6563

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