GENERAL INFO

Title: 000072014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1239.46100357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0736 2.4378 -1.6787 2.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6031 -137.9080 -177.9875 -16.4261 -9.6706 1.4007

JOB |

Energies

Energy Value Units
SCF Done: -1239.46109137 Eh
Zero-point correction 0.399435 Eh
Thermal correction to Energy 0.425943 Eh
Thermal correction to Enthalpy 0.426888 Eh
Thermal correction to Gibbs Free Energy 0.339745 Eh
Sum of electronic and zero-point Energies -1239.061656 Eh
Sum of electronic and thermal Energies -1239.035148 Eh
Sum of electronic and thermal Enthalpies -1239.034204 Eh
Sum of electronic and thermal Free Energies -1239.121346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 2.7866 0.7576 2.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8540 -142.0458 -161.2157 -0.9825 -10.4782 -20.8957

Report data Creative Commons License
This HTML file Creative Commons License