GENERAL INFO

Title: 000096795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 12
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: -1731.23440909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9947 0.6690 1.4701 6.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0297 -173.0377 -196.2022 -1.6202 1.1292 -2.8461

JOB |

Energies

Energy Value Units
SCF Done: -1731.23439920 Eh
Zero-point correction 0.416288 Eh
Thermal correction to Energy 0.450777 Eh
Thermal correction to Enthalpy 0.451721 Eh
Thermal correction to Gibbs Free Energy 0.343375 Eh
Sum of electronic and zero-point Energies -1730.818111 Eh
Sum of electronic and thermal Energies -1730.783622 Eh
Sum of electronic and thermal Enthalpies -1730.782678 Eh
Sum of electronic and thermal Free Energies -1730.891024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6493 2.0333 -1.5779 6.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9982 -176.8837 -196.5367 -17.1209 1.3383 1.4438

Report data Creative Commons License
This HTML file Creative Commons License