GENERAL INFO

Title: 000111962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 O 9
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: -1541.20185293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 0.0182 -5.9195 5.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4189 -174.6710 -181.8713 -0.0671 0.0430 -0.0994

JOB |

Energies

Energy Value Units
SCF Done: -1541.20180469 Eh
Zero-point correction 0.439725 Eh
Thermal correction to Energy 0.474147 Eh
Thermal correction to Enthalpy 0.475091 Eh
Thermal correction to Gibbs Free Energy 0.374650 Eh
Sum of electronic and zero-point Energies -1540.762080 Eh
Sum of electronic and thermal Energies -1540.727658 Eh
Sum of electronic and thermal Enthalpies -1540.726713 Eh
Sum of electronic and thermal Free Energies -1540.827155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 0.0154 5.9198 5.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4030 -174.6878 -184.2248 -0.0056 0.0753 0.0822

Report data Creative Commons License
This HTML file Creative Commons License