GENERAL INFO

Title: 000188773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1543.86222165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3034 4.4110 4.6550 6.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7415 -168.8742 -175.6380 7.8340 -43.1795 0.6229

JOB |

Energies

Energy Value Units
SCF Done: -1543.86207878 Eh
Zero-point correction 0.416473 Eh
Thermal correction to Energy 0.445262 Eh
Thermal correction to Enthalpy 0.446207 Eh
Thermal correction to Gibbs Free Energy 0.355585 Eh
Sum of electronic and zero-point Energies -1543.445606 Eh
Sum of electronic and thermal Energies -1543.416816 Eh
Sum of electronic and thermal Enthalpies -1543.415872 Eh
Sum of electronic and thermal Free Energies -1543.506494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4342 5.8036 2.6635 6.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2290 -169.7751 -174.7193 -7.2221 -42.3741 -1.4615

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