GENERAL INFO

Title: 000188772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 10
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: -1618.99681233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0852 -3.9333 0.0249 4.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1599 -162.5114 -192.1450 -26.3271 18.7639 0.3880

JOB |

Energies

Energy Value Units
SCF Done: -1618.99688126 Eh
Zero-point correction 0.419430 Eh
Thermal correction to Energy 0.449621 Eh
Thermal correction to Enthalpy 0.450565 Eh
Thermal correction to Gibbs Free Energy 0.358458 Eh
Sum of electronic and zero-point Energies -1618.577451 Eh
Sum of electronic and thermal Energies -1618.547261 Eh
Sum of electronic and thermal Enthalpies -1618.546316 Eh
Sum of electronic and thermal Free Energies -1618.638424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2043 3.8679 -0.4862 4.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7584 -164.4560 -191.1216 25.8188 -21.8209 -2.9626

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