GENERAL INFO

Title: 000272130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO5
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: -1052.99492001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4827 3.6861 0.7487 4.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9763 -123.7755 -122.5880 7.7117 3.1765 9.0172

JOB |

Energies

Energy Value Units
SCF Done: -1052.99481580 Eh
Zero-point correction 0.371759 Eh
Thermal correction to Energy 0.394154 Eh
Thermal correction to Enthalpy 0.395098 Eh
Thermal correction to Gibbs Free Energy 0.319844 Eh
Sum of electronic and zero-point Energies -1052.623057 Eh
Sum of electronic and thermal Energies -1052.600662 Eh
Sum of electronic and thermal Enthalpies -1052.599718 Eh
Sum of electronic and thermal Free Energies -1052.674972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3992 3.9371 0.8279 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6812 -121.5317 -129.3396 -9.8411 1.8323 -6.8698

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