GENERAL INFO

Title: 000048257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 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: -1211.94716974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5854 -0.9746 1.2765 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3067 -159.2604 -159.6854 8.7298 6.5964 5.4264

JOB |

Energies

Energy Value Units
SCF Done: -1211.94716090 Eh
Zero-point correction 0.499616 Eh
Thermal correction to Energy 0.526862 Eh
Thermal correction to Enthalpy 0.527807 Eh
Thermal correction to Gibbs Free Energy 0.434379 Eh
Sum of electronic and zero-point Energies -1211.447545 Eh
Sum of electronic and thermal Energies -1211.420299 Eh
Sum of electronic and thermal Enthalpies -1211.419354 Eh
Sum of electronic and thermal Free Energies -1211.512782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5950 0.7088 -1.4368 1.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4373 -156.3770 -161.0738 -7.2538 -4.2864 5.6015

Report data Creative Commons License
This HTML file Creative Commons License