GENERAL INFO

Title: 000161215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 5
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: -1375.77677090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0966 0.0952 3.5532 4.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2872 -215.2841 -166.6205 -7.2889 9.3334 9.2174

JOB |

Energies

Energy Value Units
SCF Done: -1375.77675716 Eh
Zero-point correction 0.454800 Eh
Thermal correction to Energy 0.479625 Eh
Thermal correction to Enthalpy 0.480570 Eh
Thermal correction to Gibbs Free Energy 0.402944 Eh
Sum of electronic and zero-point Energies -1375.321957 Eh
Sum of electronic and thermal Energies -1375.297132 Eh
Sum of electronic and thermal Enthalpies -1375.296188 Eh
Sum of electronic and thermal Free Energies -1375.373814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1394 -0.0865 -3.5277 4.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9132 -215.5633 -166.6540 6.6558 -8.9805 8.9261

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