GENERAL INFO

Title: 000289331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO5
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: -1132.62076977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3186 0.6719 -0.0921 3.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7182 -126.0419 -141.1265 10.0695 3.7222 8.8535

JOB |

Energies

Energy Value Units
SCF Done: -1132.62060394 Eh
Zero-point correction 0.446403 Eh
Thermal correction to Energy 0.473471 Eh
Thermal correction to Enthalpy 0.474416 Eh
Thermal correction to Gibbs Free Energy 0.381491 Eh
Sum of electronic and zero-point Energies -1132.174201 Eh
Sum of electronic and thermal Energies -1132.147133 Eh
Sum of electronic and thermal Enthalpies -1132.146188 Eh
Sum of electronic and thermal Free Energies -1132.239113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1767 0.4564 -1.0860 3.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7424 -132.0788 -144.6979 19.0936 -0.4266 2.0011

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