GENERAL INFO

Title: 000169491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 6
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: -1451.12775538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7556 -2.1046 0.3948 5.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7155 -171.6859 -184.4241 0.1450 -10.6019 4.7790

JOB |

Energies

Energy Value Units
SCF Done: -1451.12766226 Eh
Zero-point correction 0.454163 Eh
Thermal correction to Energy 0.484378 Eh
Thermal correction to Enthalpy 0.485322 Eh
Thermal correction to Gibbs Free Energy 0.389849 Eh
Sum of electronic and zero-point Energies -1450.673500 Eh
Sum of electronic and thermal Energies -1450.643284 Eh
Sum of electronic and thermal Enthalpies -1450.642340 Eh
Sum of electronic and thermal Free Energies -1450.737813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0495 1.0487 -0.7821 5.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5172 -171.4044 -186.0067 2.4073 10.5700 1.3533

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