GENERAL INFO

Title: 000158546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1472.06457481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2382 -1.6740 1.1893 2.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7286 -178.2127 -177.5269 -0.6812 15.6540 3.1971

JOB |

Energies

Energy Value Units
SCF Done: -1472.06456892 Eh
Zero-point correction 0.466280 Eh
Thermal correction to Energy 0.494842 Eh
Thermal correction to Enthalpy 0.495787 Eh
Thermal correction to Gibbs Free Energy 0.407648 Eh
Sum of electronic and zero-point Energies -1471.598289 Eh
Sum of electronic and thermal Energies -1471.569726 Eh
Sum of electronic and thermal Enthalpies -1471.568782 Eh
Sum of electronic and thermal Free Energies -1471.656921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4245 1.9047 0.3102 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8051 -182.6969 -173.5754 -9.4142 -12.5094 -2.1659

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