GENERAL INFO

Title: 000115463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 5
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: -1204.05205902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0833 -1.1431 0.2703 1.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5664 -163.2752 -170.9187 -5.9728 8.1082 3.5012

JOB |

Energies

Energy Value Units
SCF Done: -1204.05205641 Eh
Zero-point correction 0.486772 Eh
Thermal correction to Energy 0.512871 Eh
Thermal correction to Enthalpy 0.513815 Eh
Thermal correction to Gibbs Free Energy 0.425112 Eh
Sum of electronic and zero-point Energies -1203.565284 Eh
Sum of electronic and thermal Energies -1203.539186 Eh
Sum of electronic and thermal Enthalpies -1203.538242 Eh
Sum of electronic and thermal Free Energies -1203.626944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0525 -1.1169 -0.3698 1.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2549 -163.0578 -171.5284 5.2125 8.4969 -3.0854

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