GENERAL INFO

Title: 000020542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1001.33103271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 -0.2485 0.5055 0.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8835 -146.6814 -140.9216 -3.4406 -6.8456 -4.0171

JOB |

Energies

Energy Value Units
SCF Done: -1001.33103866 Eh
Zero-point correction 0.453541 Eh
Thermal correction to Energy 0.476055 Eh
Thermal correction to Enthalpy 0.476999 Eh
Thermal correction to Gibbs Free Energy 0.399986 Eh
Sum of electronic and zero-point Energies -1000.877498 Eh
Sum of electronic and thermal Energies -1000.854984 Eh
Sum of electronic and thermal Enthalpies -1000.854040 Eh
Sum of electronic and thermal Free Energies -1000.931052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 0.3100 0.4786 0.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2615 -145.6432 -141.7527 -2.7900 7.4206 4.2195

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