GENERAL INFO

Title: 000212310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -903.127526493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0579 -3.4175 1.6309 5.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5710 -97.7776 -111.4935 5.8347 -1.3045 -3.7460

JOB |

Energies

Energy Value Units
SCF Done: -903.127512742 Eh
Zero-point correction 0.375635 Eh
Thermal correction to Energy 0.396823 Eh
Thermal correction to Enthalpy 0.397767 Eh
Thermal correction to Gibbs Free Energy 0.323909 Eh
Sum of electronic and zero-point Energies -902.751878 Eh
Sum of electronic and thermal Energies -902.730690 Eh
Sum of electronic and thermal Enthalpies -902.729746 Eh
Sum of electronic and thermal Free Energies -902.803603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5967 3.2074 1.6998 4.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4225 -97.8233 -111.8671 6.6254 -3.2221 1.6001

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