GENERAL INFO

Title: 000096794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 12
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: -1731.23772653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7237 -3.0954 0.9883 6.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2848 -179.9322 -201.4345 6.2489 -8.0857 -1.8054

JOB |

Energies

Energy Value Units
SCF Done: -1731.23760026 Eh
Zero-point correction 0.416187 Eh
Thermal correction to Energy 0.450142 Eh
Thermal correction to Enthalpy 0.451086 Eh
Thermal correction to Gibbs Free Energy 0.342767 Eh
Sum of electronic and zero-point Energies -1730.821413 Eh
Sum of electronic and thermal Energies -1730.787458 Eh
Sum of electronic and thermal Enthalpies -1730.786514 Eh
Sum of electronic and thermal Free Energies -1730.894833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1994 -2.0858 -0.7254 6.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9817 -183.4757 -201.9539 -14.9148 -8.6223 -0.6201

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