GENERAL INFO

Title: 000272243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N3
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: -1094.69846347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1179 3.4370 -0.7326 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5737 -157.0620 -166.5718 1.8767 3.3613 -2.0388

JOB |

Energies

Energy Value Units
SCF Done: -1094.69854084 Eh
Zero-point correction 0.478290 Eh
Thermal correction to Energy 0.501839 Eh
Thermal correction to Enthalpy 0.502784 Eh
Thermal correction to Gibbs Free Energy 0.422888 Eh
Sum of electronic and zero-point Energies -1094.220251 Eh
Sum of electronic and thermal Energies -1094.196701 Eh
Sum of electronic and thermal Enthalpies -1094.195757 Eh
Sum of electronic and thermal Free Energies -1094.275652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5168 -3.5913 -0.6584 3.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2213 -158.0538 -166.6128 -0.5075 -3.2446 2.3245

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