GENERAL INFO

Title: 000290103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO4
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: -823.285983666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2715 0.8147 1.5880 5.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1588 -96.3449 -99.2439 -2.2799 -8.3305 -1.1321

JOB |

Energies

Energy Value Units
SCF Done: -823.285938412 Eh
Zero-point correction 0.298485 Eh
Thermal correction to Energy 0.316666 Eh
Thermal correction to Enthalpy 0.317610 Eh
Thermal correction to Gibbs Free Energy 0.250292 Eh
Sum of electronic and zero-point Energies -822.987454 Eh
Sum of electronic and thermal Energies -822.969272 Eh
Sum of electronic and thermal Enthalpies -822.968328 Eh
Sum of electronic and thermal Free Energies -823.035646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2748 -0.7433 -1.6119 5.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5969 -96.3576 -99.3202 2.1901 8.5282 -1.0973

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