GENERAL INFO

Title: 000297836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188876
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: -1377.15456972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0156 2.2840 3.1949 4.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8262 -159.0436 -172.9728 -9.0640 -14.1931 4.5942

JOB |

Energies

Energy Value Units
SCF Done: -1377.15461561 Eh
Zero-point correction 0.471602 Eh
Thermal correction to Energy 0.502054 Eh
Thermal correction to Enthalpy 0.502998 Eh
Thermal correction to Gibbs Free Energy 0.402568 Eh
Sum of electronic and zero-point Energies -1376.683014 Eh
Sum of electronic and thermal Energies -1376.652561 Eh
Sum of electronic and thermal Enthalpies -1376.651617 Eh
Sum of electronic and thermal Free Energies -1376.752047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3835 -1.1889 2.5730 4.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0017 -176.6072 -173.7018 -13.4206 9.5263 5.7853

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