GENERAL INFO

Title: 000236263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO
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: -1020.00662224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5922 -1.8006 0.4328 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3551 -139.9091 -141.3983 4.5016 -0.3919 1.0891

JOB |

Energies

Energy Value Units
SCF Done: -1020.00660450 Eh
Zero-point correction 0.415689 Eh
Thermal correction to Energy 0.438941 Eh
Thermal correction to Enthalpy 0.439885 Eh
Thermal correction to Gibbs Free Energy 0.362512 Eh
Sum of electronic and zero-point Energies -1019.590916 Eh
Sum of electronic and thermal Energies -1019.567663 Eh
Sum of electronic and thermal Enthalpies -1019.566719 Eh
Sum of electronic and thermal Free Energies -1019.644093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1204 1.5853 -0.1044 1.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0189 -143.0715 -140.9874 -3.4837 -0.8282 1.4963

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