GENERAL INFO

Title: 000033817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5
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: -704.620326350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8624 -1.9914 0.0992 2.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7331 -89.8987 -98.1987 -7.2961 -3.1029 2.6355

JOB |

Energies

Energy Value Units
SCF Done: -704.620330044 Eh
Zero-point correction 0.318577 Eh
Thermal correction to Energy 0.337380 Eh
Thermal correction to Enthalpy 0.338325 Eh
Thermal correction to Gibbs Free Energy 0.267198 Eh
Sum of electronic and zero-point Energies -704.301753 Eh
Sum of electronic and thermal Energies -704.282950 Eh
Sum of electronic and thermal Enthalpies -704.282005 Eh
Sum of electronic and thermal Free Energies -704.353132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1670 1.6009 0.4258 2.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7289 -86.8237 -99.0640 -6.6057 1.1449 -0.8613

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