GENERAL INFO

Title: 000018890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1354.78847857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0105 5.5529 1.6771 8.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7766 -160.2437 -174.8345 40.0263 -3.7431 -6.2405

JOB |

Energies

Energy Value Units
SCF Done: -1354.78844818 Eh
Zero-point correction 0.441176 Eh
Thermal correction to Energy 0.467344 Eh
Thermal correction to Enthalpy 0.468288 Eh
Thermal correction to Gibbs Free Energy 0.382479 Eh
Sum of electronic and zero-point Energies -1354.347272 Eh
Sum of electronic and thermal Energies -1354.321104 Eh
Sum of electronic and thermal Enthalpies -1354.320160 Eh
Sum of electronic and thermal Free Energies -1354.405970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9636 -5.2926 -2.4891 8.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1794 -158.1901 -176.4078 -39.8595 -2.3321 -5.0751

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