GENERAL INFO

Title: 000209869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1095.91186983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6566 0.4213 0.2125 0.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5065 -160.2450 -167.9409 15.4035 -9.0127 -0.5308

JOB |

Energies

Energy Value Units
SCF Done: -1095.91185778 Eh
Zero-point correction 0.495203 Eh
Thermal correction to Energy 0.521450 Eh
Thermal correction to Enthalpy 0.522394 Eh
Thermal correction to Gibbs Free Energy 0.434851 Eh
Sum of electronic and zero-point Energies -1095.416655 Eh
Sum of electronic and thermal Energies -1095.390408 Eh
Sum of electronic and thermal Enthalpies -1095.389464 Eh
Sum of electronic and thermal Free Energies -1095.477007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6739 0.3952 0.2077 0.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0064 -161.5146 -167.9537 14.8074 -9.1852 -0.2064

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