GENERAL INFO

Title: 000214025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32N2O2
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: -1154.00416180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2444 0.3887 0.2667 1.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9738 -159.1660 -153.9191 -4.0934 13.6171 -4.2409

JOB |

Energies

Energy Value Units
SCF Done: -1154.00411994 Eh
Zero-point correction 0.504829 Eh
Thermal correction to Energy 0.531942 Eh
Thermal correction to Enthalpy 0.532886 Eh
Thermal correction to Gibbs Free Energy 0.442137 Eh
Sum of electronic and zero-point Energies -1153.499290 Eh
Sum of electronic and thermal Energies -1153.472178 Eh
Sum of electronic and thermal Enthalpies -1153.471234 Eh
Sum of electronic and thermal Free Energies -1153.561983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2642 0.1079 0.4027 1.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5998 -153.4735 -161.1425 -13.8054 -4.2382 0.9354

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