GENERAL INFO

Title: 000031745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1204.21810552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8396 0.6217 -3.1971 4.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5999 -126.9561 -150.2144 -3.9405 15.0597 6.4497

JOB |

Energies

Energy Value Units
SCF Done: -1204.21805860 Eh
Zero-point correction 0.383601 Eh
Thermal correction to Energy 0.408406 Eh
Thermal correction to Enthalpy 0.409351 Eh
Thermal correction to Gibbs Free Energy 0.329906 Eh
Sum of electronic and zero-point Energies -1203.834458 Eh
Sum of electronic and thermal Energies -1203.809652 Eh
Sum of electronic and thermal Enthalpies -1203.808708 Eh
Sum of electronic and thermal Free Energies -1203.888152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7998 0.5484 3.2458 4.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0892 -126.8528 -150.7205 3.4152 14.9907 -6.2366

Report data Creative Commons License
This HTML file Creative Commons License