GENERAL INFO

Title: 000212852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O5
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: -1377.05885506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8993 2.5086 -0.8331 3.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4623 -170.9266 -183.4500 -0.1845 0.3290 0.8377

JOB |

Energies

Energy Value Units
SCF Done: -1377.05886563 Eh
Zero-point correction 0.470154 Eh
Thermal correction to Energy 0.499083 Eh
Thermal correction to Enthalpy 0.500028 Eh
Thermal correction to Gibbs Free Energy 0.407197 Eh
Sum of electronic and zero-point Energies -1376.588711 Eh
Sum of electronic and thermal Energies -1376.559782 Eh
Sum of electronic and thermal Enthalpies -1376.558838 Eh
Sum of electronic and thermal Free Energies -1376.651668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8673 -2.6678 -0.0243 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9766 -171.5553 -180.9823 0.8947 2.9679 -4.7485

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