GENERAL INFO

Title: 000203385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2
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: -998.957957271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9772 -0.1954 -0.3556 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0032 -135.6517 -143.3766 -0.0553 4.4134 2.2405

JOB |

Energies

Energy Value Units
SCF Done: -998.957901028 Eh
Zero-point correction 0.409866 Eh
Thermal correction to Energy 0.430925 Eh
Thermal correction to Enthalpy 0.431870 Eh
Thermal correction to Gibbs Free Energy 0.357167 Eh
Sum of electronic and zero-point Energies -998.548035 Eh
Sum of electronic and thermal Energies -998.526976 Eh
Sum of electronic and thermal Enthalpies -998.526032 Eh
Sum of electronic and thermal Free Energies -998.600734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9887 -0.1314 -0.3138 2.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6442 -135.7949 -143.4606 0.3916 4.7517 2.3342

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