GENERAL INFO

Title: 000233527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O6
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: -1374.97308542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1093 3.5816 0.3906 6.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9851 -133.6906 -170.0737 14.2020 0.5401 -2.5357

JOB |

Energies

Energy Value Units
SCF Done: -1374.97305910 Eh
Zero-point correction 0.436230 Eh
Thermal correction to Energy 0.468291 Eh
Thermal correction to Enthalpy 0.469236 Eh
Thermal correction to Gibbs Free Energy 0.367284 Eh
Sum of electronic and zero-point Energies -1374.536830 Eh
Sum of electronic and thermal Energies -1374.504768 Eh
Sum of electronic and thermal Enthalpies -1374.503823 Eh
Sum of electronic and thermal Free Energies -1374.605775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0888 -3.5719 0.6566 6.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1664 -132.8715 -170.1812 13.5690 -1.1409 0.1909

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