GENERAL INFO

Title: 000274538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NO2
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: -1099.97335810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0504 0.8018 2.2163 3.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9472 -146.7378 -162.8816 -16.1867 -11.7585 -0.6938

JOB |

Energies

Energy Value Units
SCF Done: -1099.97333178 Eh
Zero-point correction 0.510804 Eh
Thermal correction to Energy 0.536917 Eh
Thermal correction to Enthalpy 0.537861 Eh
Thermal correction to Gibbs Free Energy 0.454743 Eh
Sum of electronic and zero-point Energies -1099.462528 Eh
Sum of electronic and thermal Energies -1099.436415 Eh
Sum of electronic and thermal Enthalpies -1099.435471 Eh
Sum of electronic and thermal Free Energies -1099.518589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0998 1.0892 2.0408 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0644 -146.9190 -163.1016 -17.5006 -8.6653 -3.0958

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