GENERAL INFO

Title: 000103977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -993.170118333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5925 4.5754 3.4449 7.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5990 -119.4150 -113.9501 -0.5482 -3.0278 11.1492

JOB |

Energies

Energy Value Units
SCF Done: -993.170011391 Eh
Zero-point correction 0.361065 Eh
Thermal correction to Energy 0.383519 Eh
Thermal correction to Enthalpy 0.384463 Eh
Thermal correction to Gibbs Free Energy 0.308823 Eh
Sum of electronic and zero-point Energies -992.808946 Eh
Sum of electronic and thermal Energies -992.786493 Eh
Sum of electronic and thermal Enthalpies -992.785549 Eh
Sum of electronic and thermal Free Energies -992.861189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1186 -5.6228 -3.5431 7.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8729 -120.3745 -114.7555 -0.8009 5.7347 9.6329

Report data Creative Commons License
This HTML file Creative Commons License