GENERAL INFO

Title: 000255934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO7
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: -1431.69143978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1981 -0.4682 -0.2902 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8292 -145.4694 -174.9430 5.8444 4.1601 -9.5513

JOB |

Energies

Energy Value Units
SCF Done: -1431.69138663 Eh
Zero-point correction 0.413904 Eh
Thermal correction to Energy 0.442413 Eh
Thermal correction to Enthalpy 0.443357 Eh
Thermal correction to Gibbs Free Energy 0.349830 Eh
Sum of electronic and zero-point Energies -1431.277483 Eh
Sum of electronic and thermal Energies -1431.248974 Eh
Sum of electronic and thermal Enthalpies -1431.248029 Eh
Sum of electronic and thermal Free Energies -1431.341557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1794 2.6877 -0.7717 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4778 -155.3861 -178.6965 13.5260 -3.6946 3.1397

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