GENERAL INFO

Title: 000241418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O6
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: -1410.56334841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 1.8039 -0.0839 1.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0898 -174.4955 -170.1791 0.0545 -0.8673 0.4225

JOB |

Energies

Energy Value Units
SCF Done: -1410.56336330 Eh
Zero-point correction 0.403306 Eh
Thermal correction to Energy 0.430869 Eh
Thermal correction to Enthalpy 0.431813 Eh
Thermal correction to Gibbs Free Energy 0.339374 Eh
Sum of electronic and zero-point Energies -1410.160057 Eh
Sum of electronic and thermal Energies -1410.132495 Eh
Sum of electronic and thermal Enthalpies -1410.131550 Eh
Sum of electronic and thermal Free Energies -1410.223989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 1.8030 0.1012 1.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1624 -174.9357 -170.1131 -0.1139 -2.4357 -0.4674

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