GENERAL INFO

Title: 000045920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 5
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: -1205.16647398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4328 0.7315 -0.3637 0.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7642 -136.1264 -152.5493 -4.2471 3.9027 -1.6322

JOB |

Energies

Energy Value Units
SCF Done: -1205.16654734 Eh
Zero-point correction 0.391470 Eh
Thermal correction to Energy 0.416200 Eh
Thermal correction to Enthalpy 0.417144 Eh
Thermal correction to Gibbs Free Energy 0.335874 Eh
Sum of electronic and zero-point Energies -1204.775077 Eh
Sum of electronic and thermal Energies -1204.750348 Eh
Sum of electronic and thermal Enthalpies -1204.749404 Eh
Sum of electronic and thermal Free Energies -1204.830674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4722 -0.6743 0.4213 0.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2860 -136.9434 -152.2221 4.0259 -4.2123 -2.8425

Report data Creative Commons License
This HTML file Creative Commons License