GENERAL INFO

Title: 000268154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4
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: -975.451882088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1139 -0.0347 -0.5020 6.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2221 -125.3023 -123.5667 -7.4762 -5.9417 -2.5121

JOB |

Energies

Energy Value Units
SCF Done: -975.451870739 Eh
Zero-point correction 0.324393 Eh
Thermal correction to Energy 0.343116 Eh
Thermal correction to Enthalpy 0.344060 Eh
Thermal correction to Gibbs Free Energy 0.274809 Eh
Sum of electronic and zero-point Energies -975.127478 Eh
Sum of electronic and thermal Energies -975.108755 Eh
Sum of electronic and thermal Enthalpies -975.107811 Eh
Sum of electronic and thermal Free Energies -975.177062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1113 0.0638 0.5315 6.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5347 -125.5226 -123.3000 7.6462 5.2597 -2.3827

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