GENERAL INFO

Title: 000234105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO6
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: -1318.41664964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2697 3.5391 0.5870 9.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6326 -171.2207 -153.7485 -2.1863 -8.3174 -6.1410

JOB |

Energies

Energy Value Units
SCF Done: -1318.41661611 Eh
Zero-point correction 0.401031 Eh
Thermal correction to Energy 0.428942 Eh
Thermal correction to Enthalpy 0.429886 Eh
Thermal correction to Gibbs Free Energy 0.341420 Eh
Sum of electronic and zero-point Energies -1318.015585 Eh
Sum of electronic and thermal Energies -1317.987674 Eh
Sum of electronic and thermal Enthalpies -1317.986730 Eh
Sum of electronic and thermal Free Energies -1318.075196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2069 -3.6031 1.0256 9.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1322 -171.4673 -154.6259 -2.3369 10.3120 6.1621

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