GENERAL INFO

Title: 000265824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O8
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: -1559.54463478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 0.0434 -2.1881 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.7956 -185.8995 -176.4089 11.6340 -0.2624 -0.1606

JOB |

Energies

Energy Value Units
SCF Done: -1559.54464294 Eh
Zero-point correction 0.386191 Eh
Thermal correction to Energy 0.416527 Eh
Thermal correction to Enthalpy 0.417471 Eh
Thermal correction to Gibbs Free Energy 0.316172 Eh
Sum of electronic and zero-point Energies -1559.158452 Eh
Sum of electronic and thermal Energies -1559.128116 Eh
Sum of electronic and thermal Enthalpies -1559.127172 Eh
Sum of electronic and thermal Free Energies -1559.228471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -2.1886 0.0021 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.6740 -175.9991 -186.0247 0.1488 -12.5280 -0.0034

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