GENERAL INFO

Title: 000246957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151307
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: -1018.79830091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6923 1.9871 2.4051 3.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0256 -140.5427 -137.5253 5.6530 2.2841 -3.6014

JOB |

Energies

Energy Value Units
SCF Done: -1018.79820516 Eh
Zero-point correction 0.393671 Eh
Thermal correction to Energy 0.414826 Eh
Thermal correction to Enthalpy 0.415770 Eh
Thermal correction to Gibbs Free Energy 0.341233 Eh
Sum of electronic and zero-point Energies -1018.404534 Eh
Sum of electronic and thermal Energies -1018.383379 Eh
Sum of electronic and thermal Enthalpies -1018.382435 Eh
Sum of electronic and thermal Free Energies -1018.456972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3490 2.6353 1.9571 3.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7225 -143.8245 -136.3466 6.5092 0.2468 -2.5823

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