GENERAL INFO

Title: 000132847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 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: -1300.71003600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7425 2.6628 -0.5034 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5138 -177.3345 -162.8444 25.6222 5.0688 2.6458

JOB |

Energies

Energy Value Units
SCF Done: -1300.71012695 Eh
Zero-point correction 0.446959 Eh
Thermal correction to Energy 0.473456 Eh
Thermal correction to Enthalpy 0.474400 Eh
Thermal correction to Gibbs Free Energy 0.386470 Eh
Sum of electronic and zero-point Energies -1300.263168 Eh
Sum of electronic and thermal Energies -1300.236671 Eh
Sum of electronic and thermal Enthalpies -1300.235727 Eh
Sum of electronic and thermal Free Energies -1300.323657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6869 2.7219 0.1231 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3998 -178.7164 -162.6182 23.8949 10.8755 -1.1372

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