GENERAL INFO

Title: 000175153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1095.89952551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7564 -1.4110 -0.2790 8.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6500 -161.8770 -161.1178 -9.5976 -3.4321 4.1126

JOB |

Energies

Energy Value Units
SCF Done: -1095.89954682 Eh
Zero-point correction 0.494689 Eh
Thermal correction to Energy 0.520917 Eh
Thermal correction to Enthalpy 0.521861 Eh
Thermal correction to Gibbs Free Energy 0.433859 Eh
Sum of electronic and zero-point Energies -1095.404858 Eh
Sum of electronic and thermal Energies -1095.378630 Eh
Sum of electronic and thermal Enthalpies -1095.377686 Eh
Sum of electronic and thermal Free Energies -1095.465688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7357 1.5585 0.0066 8.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0526 -160.8802 -162.4432 -12.1179 1.2581 -4.0782

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