GENERAL INFO

Title: 000211961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125591
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: -1377.05798943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2166 -3.1934 -2.2032 3.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9177 -170.5134 -182.1530 -18.3472 -3.7343 -7.2253

JOB |

Energies

Energy Value Units
SCF Done: -1377.05794638 Eh
Zero-point correction 0.470902 Eh
Thermal correction to Energy 0.500905 Eh
Thermal correction to Enthalpy 0.501850 Eh
Thermal correction to Gibbs Free Energy 0.407146 Eh
Sum of electronic and zero-point Energies -1376.587044 Eh
Sum of electronic and thermal Energies -1376.557041 Eh
Sum of electronic and thermal Enthalpies -1376.556097 Eh
Sum of electronic and thermal Free Energies -1376.650800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5304 3.1493 2.2132 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7745 -182.5904 -164.4837 -10.7590 -15.7389 1.1602

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