GENERAL INFO

Title: 000291628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO7
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: -1357.97979648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5362 -0.6071 -4.4923 5.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3972 -153.8376 -170.7371 -9.2016 3.8698 -4.2835

JOB |

Energies

Energy Value Units
SCF Done: -1357.97971365 Eh
Zero-point correction 0.443494 Eh
Thermal correction to Energy 0.474261 Eh
Thermal correction to Enthalpy 0.475205 Eh
Thermal correction to Gibbs Free Energy 0.373427 Eh
Sum of electronic and zero-point Energies -1357.536220 Eh
Sum of electronic and thermal Energies -1357.505452 Eh
Sum of electronic and thermal Enthalpies -1357.504508 Eh
Sum of electronic and thermal Free Energies -1357.606286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4835 -3.1472 2.2224 5.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0479 -164.8060 -161.4768 9.4940 2.9875 8.7031

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