GENERAL INFO

Title: 000166482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1092.74433869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8524 0.6150 -0.0178 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0248 -108.1834 -156.2148 -6.1629 -0.1702 -1.7913

JOB |

Energies

Energy Value Units
SCF Done: -1092.74433886 Eh
Zero-point correction 0.442839 Eh
Thermal correction to Energy 0.468146 Eh
Thermal correction to Enthalpy 0.469091 Eh
Thermal correction to Gibbs Free Energy 0.387223 Eh
Sum of electronic and zero-point Energies -1092.301500 Eh
Sum of electronic and thermal Energies -1092.276192 Eh
Sum of electronic and thermal Enthalpies -1092.275248 Eh
Sum of electronic and thermal Free Energies -1092.357116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7119 0.5727 0.0042 1.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1138 -108.1401 -156.2832 6.0537 0.0858 0.0785

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