GENERAL INFO

Title: 000133788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 8
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: -1506.86870333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1474 -3.2002 -1.0097 3.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3010 -182.6848 -186.6400 -1.3607 2.3689 -1.4717

JOB |

Energies

Energy Value Units
SCF Done: -1506.86851377 Eh
Zero-point correction 0.414798 Eh
Thermal correction to Energy 0.442913 Eh
Thermal correction to Enthalpy 0.443857 Eh
Thermal correction to Gibbs Free Energy 0.358819 Eh
Sum of electronic and zero-point Energies -1506.453715 Eh
Sum of electronic and thermal Energies -1506.425601 Eh
Sum of electronic and thermal Enthalpies -1506.424657 Eh
Sum of electronic and thermal Free Energies -1506.509695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9245 3.3102 -1.0981 3.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1143 -182.4044 -186.4532 -2.0888 -0.6938 0.8857

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