GENERAL INFO

Title: 000258254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O8
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: -1617.22097543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6431 -0.5644 1.4305 9.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1866 -222.5708 -214.6652 7.1193 3.7662 23.4749

JOB |

Energies

Energy Value Units
SCF Done: -1617.22089424 Eh
Zero-point correction 0.446757 Eh
Thermal correction to Energy 0.478747 Eh
Thermal correction to Enthalpy 0.479691 Eh
Thermal correction to Gibbs Free Energy 0.374364 Eh
Sum of electronic and zero-point Energies -1616.774137 Eh
Sum of electronic and thermal Energies -1616.742147 Eh
Sum of electronic and thermal Enthalpies -1616.741203 Eh
Sum of electronic and thermal Free Energies -1616.846530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3544 -7.1968 -1.7794 9.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7959 -208.9476 -200.6550 18.0377 -0.2873 -10.9933

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