GENERAL INFO

Title: 000270436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O7
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: -1447.76813608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0573 -2.9580 -5.1359 6.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5747 -168.4708 -172.4607 13.7692 0.5674 -13.4162

JOB |

Energies

Energy Value Units
SCF Done: -1447.76813765 Eh
Zero-point correction 0.401814 Eh
Thermal correction to Energy 0.429978 Eh
Thermal correction to Enthalpy 0.430922 Eh
Thermal correction to Gibbs Free Energy 0.336473 Eh
Sum of electronic and zero-point Energies -1447.366324 Eh
Sum of electronic and thermal Energies -1447.338160 Eh
Sum of electronic and thermal Enthalpies -1447.337216 Eh
Sum of electronic and thermal Free Energies -1447.431665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1709 0.3224 -5.8776 6.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6967 -158.1723 -182.5945 12.2584 -6.7140 6.1963

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