GENERAL INFO

Title: 000206106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O3
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: -1112.65905664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8210 -1.9385 0.7960 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9043 -162.0320 -142.9345 11.7459 7.1257 -0.3682

JOB |

Energies

Energy Value Units
SCF Done: -1112.65907493 Eh
Zero-point correction 0.449936 Eh
Thermal correction to Energy 0.474069 Eh
Thermal correction to Enthalpy 0.475013 Eh
Thermal correction to Gibbs Free Energy 0.393897 Eh
Sum of electronic and zero-point Energies -1112.209139 Eh
Sum of electronic and thermal Energies -1112.185006 Eh
Sum of electronic and thermal Enthalpies -1112.184062 Eh
Sum of electronic and thermal Free Energies -1112.265178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7257 -2.2014 -0.2704 3.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6079 -158.0116 -144.1183 -11.7732 9.8758 4.6302

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