GENERAL INFO

Title: 000285003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O6
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: -1411.79695674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5018 3.2415 2.6236 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8298 -154.0205 -170.7786 6.3478 4.1899 -10.9011

JOB |

Energies

Energy Value Units
SCF Done: -1411.79700252 Eh
Zero-point correction 0.423018 Eh
Thermal correction to Energy 0.452113 Eh
Thermal correction to Enthalpy 0.453057 Eh
Thermal correction to Gibbs Free Energy 0.361110 Eh
Sum of electronic and zero-point Energies -1411.373984 Eh
Sum of electronic and thermal Energies -1411.344890 Eh
Sum of electronic and thermal Enthalpies -1411.343946 Eh
Sum of electronic and thermal Free Energies -1411.435892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4248 4.5721 2.5918 5.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4847 -156.9946 -175.8328 -5.5601 8.9581 1.7885

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