GENERAL INFO

Title: 000159819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: -1618.79419613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3482 -2.2976 4.9000 5.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5105 -198.8042 -196.2848 10.8607 -26.0477 -0.6571

JOB |

Energies

Energy Value Units
SCF Done: -1618.79408831 Eh
Zero-point correction 0.406833 Eh
Thermal correction to Energy 0.435900 Eh
Thermal correction to Enthalpy 0.436844 Eh
Thermal correction to Gibbs Free Energy 0.346759 Eh
Sum of electronic and zero-point Energies -1618.387256 Eh
Sum of electronic and thermal Energies -1618.358188 Eh
Sum of electronic and thermal Enthalpies -1618.357244 Eh
Sum of electronic and thermal Free Energies -1618.447330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2031 3.0599 -4.4730 5.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2248 -196.5356 -197.3770 -18.2982 22.2540 -2.1133

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