GENERAL INFO

Title: 000054314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 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: -1167.42815589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1756 0.4906 0.0262 0.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5563 -150.3556 -169.1545 -11.5737 -4.2171 6.8443

JOB |

Energies

Energy Value Units
SCF Done: -1167.42809430 Eh
Zero-point correction 0.433742 Eh
Thermal correction to Energy 0.457798 Eh
Thermal correction to Enthalpy 0.458742 Eh
Thermal correction to Gibbs Free Energy 0.378280 Eh
Sum of electronic and zero-point Energies -1166.994353 Eh
Sum of electronic and thermal Energies -1166.970297 Eh
Sum of electronic and thermal Enthalpies -1166.969352 Eh
Sum of electronic and thermal Free Energies -1167.049815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1755 -0.4732 0.1326 0.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5894 -148.0891 -171.3773 12.2897 0.4723 -0.0951

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