GENERAL INFO

Title: 000122165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 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: -1317.28337782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4740 0.7337 0.4821 7.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9285 -160.6202 -164.1858 19.3424 -8.2595 1.3693

JOB |

Energies

Energy Value Units
SCF Done: -1317.28323944 Eh
Zero-point correction 0.462322 Eh
Thermal correction to Energy 0.492361 Eh
Thermal correction to Enthalpy 0.493305 Eh
Thermal correction to Gibbs Free Energy 0.395304 Eh
Sum of electronic and zero-point Energies -1316.820918 Eh
Sum of electronic and thermal Energies -1316.790879 Eh
Sum of electronic and thermal Enthalpies -1316.789934 Eh
Sum of electronic and thermal Free Energies -1316.887935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5056 0.0436 0.5458 7.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7417 -157.0787 -164.0182 18.2437 -8.8106 0.3762

Report data Creative Commons License
This HTML file Creative Commons License