GENERAL INFO

Title: 000089402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 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: -1163.41668607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4909 -0.9096 -1.0018 2.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9842 -140.7110 -150.5286 7.3825 -5.7715 -4.9863

JOB |

Energies

Energy Value Units
SCF Done: -1163.41675217 Eh
Zero-point correction 0.386798 Eh
Thermal correction to Energy 0.412038 Eh
Thermal correction to Enthalpy 0.412982 Eh
Thermal correction to Gibbs Free Energy 0.328656 Eh
Sum of electronic and zero-point Energies -1163.029955 Eh
Sum of electronic and thermal Energies -1163.004714 Eh
Sum of electronic and thermal Enthalpies -1163.003770 Eh
Sum of electronic and thermal Free Energies -1163.088097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2665 1.2939 0.8819 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8208 -143.7744 -150.5595 -2.6601 5.9168 -3.7399

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