GENERAL INFO

Title: 000164877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1093.46405971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 9.6503 -0.6191 9.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5291 -169.7336 -161.2940 1.7009 -8.1414 4.4024

JOB |

Energies

Energy Value Units
SCF Done: -1093.46397928 Eh
Zero-point correction 0.448148 Eh
Thermal correction to Energy 0.474911 Eh
Thermal correction to Enthalpy 0.475856 Eh
Thermal correction to Gibbs Free Energy 0.389936 Eh
Sum of electronic and zero-point Energies -1093.015831 Eh
Sum of electronic and thermal Energies -1092.989068 Eh
Sum of electronic and thermal Enthalpies -1092.988124 Eh
Sum of electronic and thermal Free Energies -1093.074043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6221 -9.6241 0.7476 9.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7717 -170.2911 -162.3981 4.4729 1.3891 4.6639

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