GENERAL INFO

Title: 000294313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190093
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: -1129.10794268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4282 5.3324 -0.0798 5.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0328 -136.8530 -146.3550 7.8354 14.9807 -7.8733

JOB |

Energies

Energy Value Units
SCF Done: -1129.10786398 Eh
Zero-point correction 0.380707 Eh
Thermal correction to Energy 0.403822 Eh
Thermal correction to Enthalpy 0.404767 Eh
Thermal correction to Gibbs Free Energy 0.328689 Eh
Sum of electronic and zero-point Energies -1128.727157 Eh
Sum of electronic and thermal Energies -1128.704042 Eh
Sum of electronic and thermal Enthalpies -1128.703097 Eh
Sum of electronic and thermal Free Energies -1128.779175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2946 5.3176 0.5048 5.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1144 -135.8107 -148.4217 5.3089 14.8803 -6.4741

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