GENERAL INFO

Title: 000119515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 8
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: -1510.36574670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2290 -0.3010 -1.9834 4.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7871 -148.6924 -186.6866 -10.4299 -10.8694 3.9702

JOB |

Energies

Energy Value Units
SCF Done: -1510.36562596 Eh
Zero-point correction 0.482930 Eh
Thermal correction to Energy 0.514281 Eh
Thermal correction to Enthalpy 0.515226 Eh
Thermal correction to Gibbs Free Energy 0.415616 Eh
Sum of electronic and zero-point Energies -1509.882696 Eh
Sum of electronic and thermal Energies -1509.851345 Eh
Sum of electronic and thermal Enthalpies -1509.850400 Eh
Sum of electronic and thermal Free Energies -1509.950010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8588 -0.0159 2.6490 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8265 -150.6999 -182.9021 13.7365 -11.5301 -3.2691

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