GENERAL INFO

Title: 000118092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 7
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: -1487.01347240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7351 -2.8030 1.4936 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9249 -178.9227 -179.7345 20.5427 -10.9865 -2.2297

JOB |

Energies

Energy Value Units
SCF Done: -1487.01348815 Eh
Zero-point correction 0.430024 Eh
Thermal correction to Energy 0.460531 Eh
Thermal correction to Enthalpy 0.461475 Eh
Thermal correction to Gibbs Free Energy 0.361701 Eh
Sum of electronic and zero-point Energies -1486.583464 Eh
Sum of electronic and thermal Energies -1486.552957 Eh
Sum of electronic and thermal Enthalpies -1486.552013 Eh
Sum of electronic and thermal Free Energies -1486.651787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 4.0578 -1.0530 4.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4589 -189.4497 -181.6104 6.5874 2.0577 2.1419

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