GENERAL INFO

Title: 000122202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 11
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: -1695.40274912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7490 4.5682 4.6291 10.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6617 -210.6796 -197.3825 40.5733 -12.7496 9.9330

JOB |

Energies

Energy Value Units
SCF Done: -1695.40269418 Eh
Zero-point correction 0.444172 Eh
Thermal correction to Energy 0.476982 Eh
Thermal correction to Enthalpy 0.477926 Eh
Thermal correction to Gibbs Free Energy 0.376640 Eh
Sum of electronic and zero-point Energies -1694.958522 Eh
Sum of electronic and thermal Energies -1694.925713 Eh
Sum of electronic and thermal Enthalpies -1694.924768 Eh
Sum of electronic and thermal Free Energies -1695.026054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5027 -5.0960 5.8385 10.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4616 -196.7844 -195.5716 42.3123 8.3096 -9.7826

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