GENERAL INFO

Title: 000040123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1
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: -985.327737192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2198 -2.1754 0.4192 2.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5198 -154.2923 -147.0593 -0.8783 -1.4726 3.4197

JOB |

Energies

Energy Value Units
SCF Done: -985.327688372 Eh
Zero-point correction 0.461210 Eh
Thermal correction to Energy 0.484527 Eh
Thermal correction to Enthalpy 0.485472 Eh
Thermal correction to Gibbs Free Energy 0.409263 Eh
Sum of electronic and zero-point Energies -984.866479 Eh
Sum of electronic and thermal Energies -984.843161 Eh
Sum of electronic and thermal Enthalpies -984.842217 Eh
Sum of electronic and thermal Free Energies -984.918426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1556 -2.2193 -0.0794 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3623 -154.6555 -146.1204 3.8722 -1.3955 -2.6127

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