GENERAL INFO

Title: 000177015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1394.52988507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3136 1.6277 -0.9263 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2605 -164.4673 -170.9359 11.0756 -1.3633 5.2861

JOB |

Energies

Energy Value Units
SCF Done: -1394.52998104 Eh
Zero-point correction 0.415550 Eh
Thermal correction to Energy 0.442335 Eh
Thermal correction to Enthalpy 0.443279 Eh
Thermal correction to Gibbs Free Energy 0.358087 Eh
Sum of electronic and zero-point Energies -1394.114431 Eh
Sum of electronic and thermal Energies -1394.087646 Eh
Sum of electronic and thermal Enthalpies -1394.086702 Eh
Sum of electronic and thermal Free Energies -1394.171894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5360 1.6836 -0.6945 1.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8357 -176.5133 -169.3715 8.3950 2.9191 5.1230

Report data Creative Commons License
This HTML file Creative Commons License