GENERAL INFO

Title: 000234007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.525128156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4792 4.5064 2.0695 5.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1964 -133.2716 -111.6146 7.2399 -10.6682 4.1541

JOB |

Energies

Energy Value Units
SCF Done: -863.525031563 Eh
Zero-point correction 0.334846 Eh
Thermal correction to Energy 0.353931 Eh
Thermal correction to Enthalpy 0.354875 Eh
Thermal correction to Gibbs Free Energy 0.284086 Eh
Sum of electronic and zero-point Energies -863.190186 Eh
Sum of electronic and thermal Energies -863.171101 Eh
Sum of electronic and thermal Enthalpies -863.170157 Eh
Sum of electronic and thermal Free Energies -863.240945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8749 -4.2561 2.0867 5.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9472 -134.6783 -109.9308 7.1648 9.4409 -2.8372

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