GENERAL INFO

Title: 000146421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 3 O 9
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: -1730.61287890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5416 -3.3480 2.2089 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6962 -184.4473 -204.3054 12.1627 -1.0609 4.1787

JOB |

Energies

Energy Value Units
SCF Done: -1730.61287117 Eh
Zero-point correction 0.459477 Eh
Thermal correction to Energy 0.493346 Eh
Thermal correction to Enthalpy 0.494291 Eh
Thermal correction to Gibbs Free Energy 0.392234 Eh
Sum of electronic and zero-point Energies -1730.153394 Eh
Sum of electronic and thermal Energies -1730.119525 Eh
Sum of electronic and thermal Enthalpies -1730.118581 Eh
Sum of electronic and thermal Free Energies -1730.220637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9706 -2.9858 2.1943 4.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4352 -187.8108 -204.5235 14.9152 0.0755 4.3928

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