GENERAL INFO

Title: 000131593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1317.18635838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8407 -0.4969 -1.3049 1.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7548 -148.6980 -173.9916 -13.2870 -3.6086 -3.9952

JOB |

Energies

Energy Value Units
SCF Done: -1317.18642262 Eh
Zero-point correction 0.384140 Eh
Thermal correction to Energy 0.408056 Eh
Thermal correction to Enthalpy 0.409001 Eh
Thermal correction to Gibbs Free Energy 0.331043 Eh
Sum of electronic and zero-point Energies -1316.802282 Eh
Sum of electronic and thermal Energies -1316.778366 Eh
Sum of electronic and thermal Enthalpies -1316.777422 Eh
Sum of electronic and thermal Free Energies -1316.855379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8972 0.4824 -1.2722 1.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3699 -150.1319 -174.0631 -12.7570 2.2352 5.0455

Report data Creative Commons License
This HTML file Creative Commons License