GENERAL INFO

Title: 000113731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 N 2 O 2
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: -1192.05397730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5775 0.1815 1.4495 1.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1316 -173.1172 -164.3782 -6.2743 1.4183 -7.4609

JOB |

Energies

Energy Value Units
SCF Done: -1192.05389499 Eh
Zero-point correction 0.508175 Eh
Thermal correction to Energy 0.535809 Eh
Thermal correction to Enthalpy 0.536753 Eh
Thermal correction to Gibbs Free Energy 0.447591 Eh
Sum of electronic and zero-point Energies -1191.545720 Eh
Sum of electronic and thermal Energies -1191.518086 Eh
Sum of electronic and thermal Enthalpies -1191.517142 Eh
Sum of electronic and thermal Free Energies -1191.606304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6415 -0.4767 -1.3512 1.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3117 -176.0512 -162.1357 5.6448 -2.8500 -4.7737

Report data Creative Commons License
This HTML file Creative Commons License