GENERAL INFO

Title: 000211927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO5
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: -1130.32552780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5251 -0.3965 3.4916 3.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2514 -137.6901 -147.2316 -2.7841 11.6644 -7.0144

JOB |

Energies

Energy Value Units
SCF Done: -1130.32540662 Eh
Zero-point correction 0.404215 Eh
Thermal correction to Energy 0.428573 Eh
Thermal correction to Enthalpy 0.429517 Eh
Thermal correction to Gibbs Free Energy 0.348348 Eh
Sum of electronic and zero-point Energies -1129.921191 Eh
Sum of electronic and thermal Energies -1129.896834 Eh
Sum of electronic and thermal Enthalpies -1129.895890 Eh
Sum of electronic and thermal Free Energies -1129.977059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 0.9763 -3.3888 3.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5462 -143.8953 -138.8579 -3.1025 11.5373 7.1557

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