GENERAL INFO

Title: 000142375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 N 1 O 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: -1062.86647080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5444 -0.1207 0.1881 1.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1265 -161.7828 -151.6643 3.8259 8.7792 5.2567

JOB |

Energies

Energy Value Units
SCF Done: -1062.86638667 Eh
Zero-point correction 0.508517 Eh
Thermal correction to Energy 0.535976 Eh
Thermal correction to Enthalpy 0.536920 Eh
Thermal correction to Gibbs Free Energy 0.445722 Eh
Sum of electronic and zero-point Energies -1062.357869 Eh
Sum of electronic and thermal Energies -1062.330411 Eh
Sum of electronic and thermal Enthalpies -1062.329466 Eh
Sum of electronic and thermal Free Energies -1062.420664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5447 0.0848 -0.2023 1.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6643 -158.7398 -154.9638 -5.7187 -7.2884 6.9645

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