GENERAL INFO

Title: 000006167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1357.63718003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6059 4.0700 0.9097 6.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9820 -178.3682 -162.4371 -14.4709 -18.6113 -11.4990

JOB |

Energies

Energy Value Units
SCF Done: -1357.63715138 Eh
Zero-point correction 0.428033 Eh
Thermal correction to Energy 0.458166 Eh
Thermal correction to Enthalpy 0.459110 Eh
Thermal correction to Gibbs Free Energy 0.364765 Eh
Sum of electronic and zero-point Energies -1357.209118 Eh
Sum of electronic and thermal Energies -1357.178985 Eh
Sum of electronic and thermal Enthalpies -1357.178041 Eh
Sum of electronic and thermal Free Energies -1357.272386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8187 -3.7094 -1.1005 6.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4842 -176.5049 -163.9129 14.8906 19.5655 -10.7669

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