GENERAL INFO

Title: 000028787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -940.096742723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0931 -3.4978 1.2804 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4282 -132.9183 -135.4353 5.0825 -0.4153 4.5020

JOB |

Energies

Energy Value Units
SCF Done: -940.096783269 Eh
Zero-point correction 0.406266 Eh
Thermal correction to Energy 0.428352 Eh
Thermal correction to Enthalpy 0.429296 Eh
Thermal correction to Gibbs Free Energy 0.351885 Eh
Sum of electronic and zero-point Energies -939.690518 Eh
Sum of electronic and thermal Energies -939.668431 Eh
Sum of electronic and thermal Enthalpies -939.667487 Eh
Sum of electronic and thermal Free Energies -939.744898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4321 2.5187 0.3671 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4258 -141.3761 -134.4949 -6.4957 -3.0142 1.3085

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