GENERAL INFO

Title: 000273305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O9
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: -1652.05232242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9711 -5.1987 3.4058 6.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9912 -217.5241 -196.4689 -0.0423 15.2923 11.9987

JOB |

Energies

Energy Value Units
SCF Done: -1652.05229249 Eh
Zero-point correction 0.402432 Eh
Thermal correction to Energy 0.434382 Eh
Thermal correction to Enthalpy 0.435327 Eh
Thermal correction to Gibbs Free Energy 0.331659 Eh
Sum of electronic and zero-point Energies -1651.649860 Eh
Sum of electronic and thermal Energies -1651.617910 Eh
Sum of electronic and thermal Enthalpies -1651.616966 Eh
Sum of electronic and thermal Free Energies -1651.720634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9270 4.0655 -1.3082 6.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2757 -176.0715 -188.3525 -23.7263 -5.0900 15.1296

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