GENERAL INFO

Title: 000282781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO5
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: -1129.06238337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9647 1.9214 1.9101 4.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0522 -136.2883 -134.4289 5.7804 -0.8122 -2.1870

JOB |

Energies

Energy Value Units
SCF Done: -1129.06239648 Eh
Zero-point correction 0.383384 Eh
Thermal correction to Energy 0.405986 Eh
Thermal correction to Enthalpy 0.406930 Eh
Thermal correction to Gibbs Free Energy 0.333150 Eh
Sum of electronic and zero-point Energies -1128.679012 Eh
Sum of electronic and thermal Energies -1128.656410 Eh
Sum of electronic and thermal Enthalpies -1128.655466 Eh
Sum of electronic and thermal Free Energies -1128.729246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9382 -2.0946 1.7646 4.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6261 -136.9668 -134.2634 6.1187 1.3701 2.0231

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