GENERAL INFO

Title: 000269390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O8
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: -1561.96928644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5110 2.8282 1.3334 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7260 -173.8121 -182.7670 -1.2189 13.0334 -7.2525

JOB |

Energies

Energy Value Units
SCF Done: -1561.96927039 Eh
Zero-point correction 0.432063 Eh
Thermal correction to Energy 0.463068 Eh
Thermal correction to Enthalpy 0.464012 Eh
Thermal correction to Gibbs Free Energy 0.363871 Eh
Sum of electronic and zero-point Energies -1561.537207 Eh
Sum of electronic and thermal Energies -1561.506202 Eh
Sum of electronic and thermal Enthalpies -1561.505258 Eh
Sum of electronic and thermal Free Energies -1561.605399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4258 2.7728 -1.4741 3.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1545 -177.4518 -187.1165 7.1795 14.5034 0.6218

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