GENERAL INFO

Title: 000083757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 6 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: -1328.40119064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3249 3.1838 4.7679 6.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7261 -145.4799 -154.2698 4.2236 3.0650 -1.9781

JOB |

Energies

Energy Value Units
SCF Done: -1328.40104302 Eh
Zero-point correction 0.441254 Eh
Thermal correction to Energy 0.471011 Eh
Thermal correction to Enthalpy 0.471955 Eh
Thermal correction to Gibbs Free Energy 0.375669 Eh
Sum of electronic and zero-point Energies -1327.959789 Eh
Sum of electronic and thermal Energies -1327.930032 Eh
Sum of electronic and thermal Enthalpies -1327.929088 Eh
Sum of electronic and thermal Free Energies -1328.025374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2851 4.3896 -4.7952 6.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3593 -145.2979 -154.7724 4.6995 0.1457 3.0486

Report data Creative Commons License
This HTML file Creative Commons License