GENERAL INFO

Title: 000169567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -1131.23238886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7892 3.4736 0.2551 3.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0515 -138.0890 -146.9756 11.1906 2.4386 -5.4151

JOB |

Energies

Energy Value Units
SCF Done: -1131.23239195 Eh
Zero-point correction 0.409356 Eh
Thermal correction to Energy 0.434785 Eh
Thermal correction to Enthalpy 0.435729 Eh
Thermal correction to Gibbs Free Energy 0.354459 Eh
Sum of electronic and zero-point Energies -1130.823036 Eh
Sum of electronic and thermal Energies -1130.797607 Eh
Sum of electronic and thermal Enthalpies -1130.796663 Eh
Sum of electronic and thermal Free Energies -1130.877933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7714 3.4805 0.2095 3.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0148 -138.2837 -147.0953 11.1541 1.7013 -6.0275

Report data Creative Commons License
This HTML file Creative Commons License