GENERAL INFO

Title: 000103443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 O 1
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: -779.746935231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -11.2104 0.0045 11.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5513 -118.5061 -104.2204 0.0163 -0.1733 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -779.746934860 Eh
Zero-point correction 0.321664 Eh
Thermal correction to Energy 0.340324 Eh
Thermal correction to Enthalpy 0.341268 Eh
Thermal correction to Gibbs Free Energy 0.273116 Eh
Sum of electronic and zero-point Energies -779.425271 Eh
Sum of electronic and thermal Energies -779.406611 Eh
Sum of electronic and thermal Enthalpies -779.405667 Eh
Sum of electronic and thermal Free Energies -779.473819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -11.2104 -0.0031 11.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5522 -122.5474 -104.2195 -0.0004 -0.2292 -0.0023

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