GENERAL INFO

Title: 000044827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28565
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: -880.489627613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7108 2.6041 -2.5348 4.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8160 -110.5933 -116.4472 2.7070 -1.2469 -6.3283

JOB |

Energies

Energy Value Units
SCF Done: -880.489702372 Eh
Zero-point correction 0.332626 Eh
Thermal correction to Energy 0.350734 Eh
Thermal correction to Enthalpy 0.351678 Eh
Thermal correction to Gibbs Free Energy 0.285905 Eh
Sum of electronic and zero-point Energies -880.157076 Eh
Sum of electronic and thermal Energies -880.138969 Eh
Sum of electronic and thermal Enthalpies -880.138024 Eh
Sum of electronic and thermal Free Energies -880.203797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0367 3.3606 -0.1980 4.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6670 -107.3787 -119.5680 -3.2195 2.0009 -3.7513

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