GENERAL INFO

Title: 000001129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 7 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: -1570.54958000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8898 -1.4774 -11.9590 12.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3342 -162.3387 -200.1590 28.3956 25.7539 7.6465

JOB |

Energies

Energy Value Units
SCF Done: -1570.54955210 Eh
Zero-point correction 0.425406 Eh
Thermal correction to Energy 0.456382 Eh
Thermal correction to Enthalpy 0.457327 Eh
Thermal correction to Gibbs Free Energy 0.357166 Eh
Sum of electronic and zero-point Energies -1570.124146 Eh
Sum of electronic and thermal Energies -1570.093170 Eh
Sum of electronic and thermal Enthalpies -1570.092225 Eh
Sum of electronic and thermal Free Energies -1570.192386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5225 1.6362 -12.0517 12.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2993 -161.4153 -199.0060 28.3349 -26.4653 -8.6250

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