GENERAL INFO

Title: 000060099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1210.71957913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0717 2.2133 -0.4964 2.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6776 -153.4359 -166.8286 -4.6795 0.4151 6.9578

JOB |

Energies

Energy Value Units
SCF Done: -1210.71955084 Eh
Zero-point correction 0.474110 Eh
Thermal correction to Energy 0.500553 Eh
Thermal correction to Enthalpy 0.501497 Eh
Thermal correction to Gibbs Free Energy 0.413173 Eh
Sum of electronic and zero-point Energies -1210.245441 Eh
Sum of electronic and thermal Energies -1210.218998 Eh
Sum of electronic and thermal Enthalpies -1210.218054 Eh
Sum of electronic and thermal Free Energies -1210.306378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 -2.0865 -0.8571 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5186 -150.6622 -168.6711 -4.3192 -1.0684 -4.3437

Report data Creative Commons License
This HTML file Creative Commons License