GENERAL INFO

Title: 000109595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -939.263666429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0275 0.6683 1.0420 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4141 -104.1906 -130.8920 6.2416 -4.0765 3.9540

JOB |

Energies

Energy Value Units
SCF Done: -939.263599886 Eh
Zero-point correction 0.394050 Eh
Thermal correction to Energy 0.416351 Eh
Thermal correction to Enthalpy 0.417295 Eh
Thermal correction to Gibbs Free Energy 0.342172 Eh
Sum of electronic and zero-point Energies -938.869550 Eh
Sum of electronic and thermal Energies -938.847249 Eh
Sum of electronic and thermal Enthalpies -938.846305 Eh
Sum of electronic and thermal Free Energies -938.921428 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 -1.4560 -0.2981 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8150 -103.8652 -131.6903 -3.5337 3.1324 -1.9567

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