GENERAL INFO

Title: 000297873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O6
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: -1467.15736289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7417 2.9874 2.1116 5.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8023 -155.0084 -181.4627 5.4598 3.8277 -2.7036

JOB |

Energies

Energy Value Units
SCF Done: -1467.15738715 Eh
Zero-point correction 0.442848 Eh
Thermal correction to Energy 0.473344 Eh
Thermal correction to Enthalpy 0.474288 Eh
Thermal correction to Gibbs Free Energy 0.374312 Eh
Sum of electronic and zero-point Energies -1466.714539 Eh
Sum of electronic and thermal Energies -1466.684043 Eh
Sum of electronic and thermal Enthalpies -1466.683099 Eh
Sum of electronic and thermal Free Energies -1466.783075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1276 -3.9591 -1.7756 5.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5122 -159.3441 -180.8196 -12.6285 -1.6904 -4.4139

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