GENERAL INFO

Title: 000135174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 4
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: -1303.10238986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0376 0.9764 -2.3397 3.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4835 -170.9291 -174.9098 12.8610 24.9982 5.0309

JOB |

Energies

Energy Value Units
SCF Done: -1303.10225826 Eh
Zero-point correction 0.488818 Eh
Thermal correction to Energy 0.516289 Eh
Thermal correction to Enthalpy 0.517233 Eh
Thermal correction to Gibbs Free Energy 0.431326 Eh
Sum of electronic and zero-point Energies -1302.613440 Eh
Sum of electronic and thermal Energies -1302.585969 Eh
Sum of electronic and thermal Enthalpies -1302.585025 Eh
Sum of electronic and thermal Free Energies -1302.670932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2265 -0.4368 -2.3291 3.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3944 -171.7844 -171.8245 -10.4607 -20.6158 -13.4414

Report data Creative Commons License
This HTML file Creative Commons License