GENERAL INFO

Title: 000240497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O6
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: -1447.38934201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1584 -2.6195 -1.5560 5.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2410 -167.1071 -175.7990 -5.0954 -6.4680 -1.7174

JOB |

Energies

Energy Value Units
SCF Done: -1447.38935926 Eh
Zero-point correction 0.386101 Eh
Thermal correction to Energy 0.413049 Eh
Thermal correction to Enthalpy 0.413993 Eh
Thermal correction to Gibbs Free Energy 0.323230 Eh
Sum of electronic and zero-point Energies -1447.003259 Eh
Sum of electronic and thermal Energies -1446.976310 Eh
Sum of electronic and thermal Enthalpies -1446.975366 Eh
Sum of electronic and thermal Free Energies -1447.066129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1469 -2.6709 -1.5057 5.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2816 -166.9213 -175.4683 -3.6586 -8.1167 -1.2833

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