GENERAL INFO

Title: 000184367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112798
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: -1432.79230402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9812 -2.9888 -2.1431 4.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4426 -169.5736 -177.0322 6.7845 -8.2418 -8.5721

JOB |

Energies

Energy Value Units
SCF Done: -1432.79225590 Eh
Zero-point correction 0.432261 Eh
Thermal correction to Energy 0.462240 Eh
Thermal correction to Enthalpy 0.463184 Eh
Thermal correction to Gibbs Free Energy 0.367985 Eh
Sum of electronic and zero-point Energies -1432.359995 Eh
Sum of electronic and thermal Energies -1432.330016 Eh
Sum of electronic and thermal Enthalpies -1432.329071 Eh
Sum of electronic and thermal Free Energies -1432.424271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1333 2.7784 -2.2764 4.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6094 -168.1953 -177.8871 7.1810 8.5533 7.9148

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