GENERAL INFO

Title: 000048126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3
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: -938.863033857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0674 2.6844 3.2392 5.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7208 -132.7424 -130.6200 -9.7092 -15.0284 -11.6990

JOB |

Energies

Energy Value Units
SCF Done: -938.862902088 Eh
Zero-point correction 0.383452 Eh
Thermal correction to Energy 0.404811 Eh
Thermal correction to Enthalpy 0.405755 Eh
Thermal correction to Gibbs Free Energy 0.331479 Eh
Sum of electronic and zero-point Energies -938.479450 Eh
Sum of electronic and thermal Energies -938.458091 Eh
Sum of electronic and thermal Enthalpies -938.457147 Eh
Sum of electronic and thermal Free Energies -938.531423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4495 3.1959 3.4816 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0216 -136.3913 -132.9860 -13.1916 -14.0683 -15.3385

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