GENERAL INFO

Title: 000100580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 4
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: -1091.97077118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0344 -1.7968 1.1894 2.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3645 -139.5220 -140.5780 -31.6255 4.9889 -1.8587

JOB |

Energies

Energy Value Units
SCF Done: -1091.97076987 Eh
Zero-point correction 0.384933 Eh
Thermal correction to Energy 0.406960 Eh
Thermal correction to Enthalpy 0.407904 Eh
Thermal correction to Gibbs Free Energy 0.334149 Eh
Sum of electronic and zero-point Energies -1091.585837 Eh
Sum of electronic and thermal Energies -1091.563810 Eh
Sum of electronic and thermal Enthalpies -1091.562866 Eh
Sum of electronic and thermal Free Energies -1091.636621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0286 -1.8478 1.1132 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6403 -138.8787 -140.9785 -31.6364 3.9908 -1.2977

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