GENERAL INFO

Title: 000121864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 8
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: -1142.29547853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2228 0.5257 1.2729 7.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5639 -124.1025 -133.3974 -3.9010 -28.0876 17.8029

JOB |

Energies

Energy Value Units
SCF Done: -1142.29548649 Eh
Zero-point correction 0.349404 Eh
Thermal correction to Energy 0.372585 Eh
Thermal correction to Enthalpy 0.373529 Eh
Thermal correction to Gibbs Free Energy 0.295393 Eh
Sum of electronic and zero-point Energies -1141.946082 Eh
Sum of electronic and thermal Energies -1141.922901 Eh
Sum of electronic and thermal Enthalpies -1141.921957 Eh
Sum of electronic and thermal Free Energies -1142.000094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0197 1.8282 -1.2014 7.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3704 -124.9449 -129.1177 6.1580 20.8509 26.0599

Report data Creative Commons License
This HTML file Creative Commons License