GENERAL INFO

Title: 000188117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 8
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: -1355.78011148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4351 -0.9480 -0.1182 3.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2576 -150.1056 -157.9104 -1.4292 21.1978 -5.3108

JOB |

Energies

Energy Value Units
SCF Done: -1355.77995016 Eh
Zero-point correction 0.414329 Eh
Thermal correction to Energy 0.442977 Eh
Thermal correction to Enthalpy 0.443922 Eh
Thermal correction to Gibbs Free Energy 0.350875 Eh
Sum of electronic and zero-point Energies -1355.365621 Eh
Sum of electronic and thermal Energies -1355.336973 Eh
Sum of electronic and thermal Enthalpies -1355.336029 Eh
Sum of electronic and thermal Free Energies -1355.429075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3861 -0.9936 0.5036 3.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0093 -157.2926 -149.9129 9.9937 18.3705 -6.2882

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