GENERAL INFO

Title: 000053400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1259.49631324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2313 -2.2958 1.1550 2.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0148 -144.3045 -152.3679 7.9049 13.1860 2.2777

JOB |

Energies

Energy Value Units
SCF Done: -1259.49620003 Eh
Zero-point correction 0.401294 Eh
Thermal correction to Energy 0.427262 Eh
Thermal correction to Enthalpy 0.428206 Eh
Thermal correction to Gibbs Free Energy 0.343295 Eh
Sum of electronic and zero-point Energies -1259.094906 Eh
Sum of electronic and thermal Energies -1259.068938 Eh
Sum of electronic and thermal Enthalpies -1259.067994 Eh
Sum of electronic and thermal Free Energies -1259.152905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7125 -2.3746 -1.4072 2.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3362 -140.1998 -153.1675 -6.8782 11.6204 -3.2666

Report data Creative Commons License
This HTML file Creative Commons License