GENERAL INFO

Title: 000216401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO4
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: -1057.62466410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0698 -0.8705 0.2871 0.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3540 -121.9361 -135.3023 -7.5159 2.0571 -11.0119

JOB |

Energies

Energy Value Units
SCF Done: -1057.62457781 Eh
Zero-point correction 0.439519 Eh
Thermal correction to Energy 0.467097 Eh
Thermal correction to Enthalpy 0.468041 Eh
Thermal correction to Gibbs Free Energy 0.380631 Eh
Sum of electronic and zero-point Energies -1057.185059 Eh
Sum of electronic and thermal Energies -1057.157481 Eh
Sum of electronic and thermal Enthalpies -1057.156537 Eh
Sum of electronic and thermal Free Energies -1057.243947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 0.9061 0.1379 0.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1684 -116.1275 -141.3141 8.2181 1.4275 -0.7898

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