GENERAL INFO

Title: 000130545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -825.437983329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7570 0.5086 1.9234 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6961 -102.5775 -115.3970 -2.3633 9.5587 1.1918

JOB |

Energies

Energy Value Units
SCF Done: -825.437958500 Eh
Zero-point correction 0.325582 Eh
Thermal correction to Energy 0.344552 Eh
Thermal correction to Enthalpy 0.345496 Eh
Thermal correction to Gibbs Free Energy 0.277599 Eh
Sum of electronic and zero-point Energies -825.112376 Eh
Sum of electronic and thermal Energies -825.093406 Eh
Sum of electronic and thermal Enthalpies -825.092462 Eh
Sum of electronic and thermal Free Energies -825.160359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8807 0.3998 -1.8294 2.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4723 -102.7514 -116.0655 2.0106 6.6922 -2.8507

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