GENERAL INFO

Title: 000077741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 6
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: -1411.84089029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 5.6836 0.0026 5.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9054 -179.2711 -174.0020 0.0033 -4.9257 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1411.84088084 Eh
Zero-point correction 0.421880 Eh
Thermal correction to Energy 0.452493 Eh
Thermal correction to Enthalpy 0.453437 Eh
Thermal correction to Gibbs Free Energy 0.356457 Eh
Sum of electronic and zero-point Energies -1411.419001 Eh
Sum of electronic and thermal Energies -1411.388388 Eh
Sum of electronic and thermal Enthalpies -1411.387444 Eh
Sum of electronic and thermal Free Energies -1411.484424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 5.6836 0.0023 5.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6261 -180.1608 -174.2802 0.0019 -1.9614 -0.0039

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