GENERAL INFO

Title: 000109601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85259
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: -939.279415383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4469 -0.0734 1.8145 1.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5645 -128.7852 -101.2474 4.3957 5.4634 4.3041

JOB |

Energies

Energy Value Units
SCF Done: -939.279393664 Eh
Zero-point correction 0.393051 Eh
Thermal correction to Energy 0.416160 Eh
Thermal correction to Enthalpy 0.417104 Eh
Thermal correction to Gibbs Free Energy 0.338261 Eh
Sum of electronic and zero-point Energies -938.886342 Eh
Sum of electronic and thermal Energies -938.863234 Eh
Sum of electronic and thermal Enthalpies -938.862290 Eh
Sum of electronic and thermal Free Energies -938.941133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2492 1.5123 0.0367 1.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7526 -101.5289 -129.5560 2.6774 -2.1882 0.6539

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