GENERAL INFO

Title: 000292155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO6
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: -1317.21732928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9666 -0.9925 -2.4796 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8677 -150.6880 -167.5998 -0.9853 9.2065 6.0405

JOB |

Energies

Energy Value Units
SCF Done: -1317.21726481 Eh
Zero-point correction 0.380041 Eh
Thermal correction to Energy 0.406467 Eh
Thermal correction to Enthalpy 0.407411 Eh
Thermal correction to Gibbs Free Energy 0.320344 Eh
Sum of electronic and zero-point Energies -1316.837224 Eh
Sum of electronic and thermal Energies -1316.810798 Eh
Sum of electronic and thermal Enthalpies -1316.809854 Eh
Sum of electronic and thermal Free Energies -1316.896921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7833 -1.1961 -2.5279 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5420 -150.3782 -168.8971 0.3645 7.5878 4.3164

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