GENERAL INFO

Title: 000103228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 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: -1486.65817376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2927 1.6203 -1.4234 3.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7118 -201.3596 -184.6710 10.5518 0.3053 7.4923

JOB |

Energies

Energy Value Units
SCF Done: -1486.65812830 Eh
Zero-point correction 0.415051 Eh
Thermal correction to Energy 0.442852 Eh
Thermal correction to Enthalpy 0.443796 Eh
Thermal correction to Gibbs Free Energy 0.352236 Eh
Sum of electronic and zero-point Energies -1486.243077 Eh
Sum of electronic and thermal Energies -1486.215277 Eh
Sum of electronic and thermal Enthalpies -1486.214332 Eh
Sum of electronic and thermal Free Energies -1486.305893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5479 -1.1589 1.2500 3.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6471 -197.8344 -185.4105 -14.4221 2.2316 7.3271

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