GENERAL INFO

Title: 000182492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 7
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: -1432.78033649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 -2.3085 -2.8056 3.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9435 -156.9763 -175.4879 19.7556 6.3923 -1.2104

JOB |

Energies

Energy Value Units
SCF Done: -1432.78027048 Eh
Zero-point correction 0.434122 Eh
Thermal correction to Energy 0.463633 Eh
Thermal correction to Enthalpy 0.464578 Eh
Thermal correction to Gibbs Free Energy 0.372836 Eh
Sum of electronic and zero-point Energies -1432.346149 Eh
Sum of electronic and thermal Energies -1432.316637 Eh
Sum of electronic and thermal Enthalpies -1432.315693 Eh
Sum of electronic and thermal Free Energies -1432.407434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9485 2.4965 2.6145 3.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7469 -155.9861 -175.0348 -20.0211 -4.8303 -2.1275

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