GENERAL INFO

Title: 000187752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1318.37163952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9051 0.5743 0.3625 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5000 -149.4181 -175.6322 -0.7679 -4.9657 4.5608

JOB |

Energies

Energy Value Units
SCF Done: -1318.37173879 Eh
Zero-point correction 0.404221 Eh
Thermal correction to Energy 0.429302 Eh
Thermal correction to Enthalpy 0.430246 Eh
Thermal correction to Gibbs Free Energy 0.348524 Eh
Sum of electronic and zero-point Energies -1317.967517 Eh
Sum of electronic and thermal Energies -1317.942437 Eh
Sum of electronic and thermal Enthalpies -1317.941493 Eh
Sum of electronic and thermal Free Energies -1318.023214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9537 0.0013 0.4226 2.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9918 -148.1950 -176.2058 -3.0428 -3.0093 4.1563

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