GENERAL INFO

Title: 000179092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 6
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: -1356.47892975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 3.5604 0.1652 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0997 -153.9940 -162.2543 18.7411 -3.2107 -1.2931

JOB |

Energies

Energy Value Units
SCF Done: -1356.47882689 Eh
Zero-point correction 0.409004 Eh
Thermal correction to Energy 0.436167 Eh
Thermal correction to Enthalpy 0.437111 Eh
Thermal correction to Gibbs Free Energy 0.350853 Eh
Sum of electronic and zero-point Energies -1356.069823 Eh
Sum of electronic and thermal Energies -1356.042660 Eh
Sum of electronic and thermal Enthalpies -1356.041716 Eh
Sum of electronic and thermal Free Energies -1356.127974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9195 3.3685 0.9961 3.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9817 -157.1941 -162.0204 18.0377 2.1499 2.5683

Report data Creative Commons License
This HTML file Creative Commons License