GENERAL INFO

Title: 000064581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1300.81463957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2263 1.8662 0.2701 6.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8825 -163.9032 -170.7685 11.2131 -0.1590 0.4346

JOB |

Energies

Energy Value Units
SCF Done: -1300.81451780 Eh
Zero-point correction 0.452481 Eh
Thermal correction to Energy 0.475691 Eh
Thermal correction to Enthalpy 0.476635 Eh
Thermal correction to Gibbs Free Energy 0.399143 Eh
Sum of electronic and zero-point Energies -1300.362036 Eh
Sum of electronic and thermal Energies -1300.338827 Eh
Sum of electronic and thermal Enthalpies -1300.337883 Eh
Sum of electronic and thermal Free Energies -1300.415375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2407 1.8371 0.0883 6.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8815 -164.1632 -170.7781 10.8502 -0.6608 -0.1415

Report data Creative Commons License
This HTML file Creative Commons License