GENERAL INFO

Title: 000242350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO
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: -905.836916342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7232 -0.5523 0.7067 2.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7846 -137.9497 -120.8980 1.9849 -3.3044 -2.9302

JOB |

Energies

Energy Value Units
SCF Done: -905.836838536 Eh
Zero-point correction 0.397373 Eh
Thermal correction to Energy 0.419696 Eh
Thermal correction to Enthalpy 0.420640 Eh
Thermal correction to Gibbs Free Energy 0.341953 Eh
Sum of electronic and zero-point Energies -905.439465 Eh
Sum of electronic and thermal Energies -905.417143 Eh
Sum of electronic and thermal Enthalpies -905.416199 Eh
Sum of electronic and thermal Free Energies -905.494886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7577 0.5500 -0.5576 2.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0442 -135.8494 -123.2526 -0.9783 3.0349 -6.4217

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