GENERAL INFO

Title: 000211248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO4
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: -977.904325369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2059 2.2707 2.1170 3.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8932 -122.5503 -125.0567 0.0142 -6.6477 -0.1972

JOB |

Energies

Energy Value Units
SCF Done: -977.904299282 Eh
Zero-point correction 0.363685 Eh
Thermal correction to Energy 0.387056 Eh
Thermal correction to Enthalpy 0.388000 Eh
Thermal correction to Gibbs Free Energy 0.308288 Eh
Sum of electronic and zero-point Energies -977.540614 Eh
Sum of electronic and thermal Energies -977.517243 Eh
Sum of electronic and thermal Enthalpies -977.516299 Eh
Sum of electronic and thermal Free Energies -977.596011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5968 1.8394 2.2723 3.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8778 -122.5990 -125.4876 -2.8762 -6.0954 0.8495

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