GENERAL INFO

Title: 000287269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO
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: -1018.82509240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7641 -0.5925 1.1413 1.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6238 -139.3108 -139.4234 -4.1391 2.6920 -2.2373

JOB |

Energies

Energy Value Units
SCF Done: -1018.82509331 Eh
Zero-point correction 0.396750 Eh
Thermal correction to Energy 0.417816 Eh
Thermal correction to Enthalpy 0.418760 Eh
Thermal correction to Gibbs Free Energy 0.345897 Eh
Sum of electronic and zero-point Energies -1018.428344 Eh
Sum of electronic and thermal Energies -1018.407277 Eh
Sum of electronic and thermal Enthalpies -1018.406333 Eh
Sum of electronic and thermal Free Energies -1018.479197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7948 0.5726 1.1303 1.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4554 -139.3553 -139.6213 -4.1795 -2.7388 2.1254

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