GENERAL INFO

Title: 000036123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.47896922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1579 4.3764 -0.7392 4.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0766 -122.5901 -131.2090 15.2438 4.1653 2.5095

JOB |

Energies

Energy Value Units
SCF Done: -1130.47897491 Eh
Zero-point correction 0.404776 Eh
Thermal correction to Energy 0.428181 Eh
Thermal correction to Enthalpy 0.429125 Eh
Thermal correction to Gibbs Free Energy 0.352864 Eh
Sum of electronic and zero-point Energies -1130.074199 Eh
Sum of electronic and thermal Energies -1130.050794 Eh
Sum of electronic and thermal Enthalpies -1130.049850 Eh
Sum of electronic and thermal Free Energies -1130.126111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2269 3.5948 1.3358 4.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9542 -122.3170 -131.6092 -17.5744 -2.5986 -0.3832

Report data Creative Commons License
This HTML file Creative Commons License