GENERAL INFO

Title: 000107572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 8
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: -1525.25466435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8473 -1.3447 -5.7370 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5177 -155.0270 -188.5912 15.3023 5.3855 3.8839

JOB |

Energies

Energy Value Units
SCF Done: -1525.25464718 Eh
Zero-point correction 0.445784 Eh
Thermal correction to Energy 0.478399 Eh
Thermal correction to Enthalpy 0.479343 Eh
Thermal correction to Gibbs Free Energy 0.373025 Eh
Sum of electronic and zero-point Energies -1524.808863 Eh
Sum of electronic and thermal Energies -1524.776248 Eh
Sum of electronic and thermal Enthalpies -1524.775304 Eh
Sum of electronic and thermal Free Energies -1524.881623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9289 1.1615 -5.7645 5.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9012 -155.8615 -187.9749 15.3365 -4.9467 -5.0321

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