GENERAL INFO

Title: 000095545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61315
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: -1487.02412741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1572 -0.9945 0.8561 1.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8505 -159.6658 -189.4231 7.3293 10.2258 -13.6323

JOB |

Energies

Energy Value Units
SCF Done: -1487.02407625 Eh
Zero-point correction 0.430021 Eh
Thermal correction to Energy 0.460342 Eh
Thermal correction to Enthalpy 0.461286 Eh
Thermal correction to Gibbs Free Energy 0.360737 Eh
Sum of electronic and zero-point Energies -1486.594055 Eh
Sum of electronic and thermal Energies -1486.563734 Eh
Sum of electronic and thermal Enthalpies -1486.562790 Eh
Sum of electronic and thermal Free Energies -1486.663339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 0.7657 -1.0779 1.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2295 -169.2373 -180.4519 -9.6435 -7.2227 -19.7156

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